MiMeDB: Showing metabocard for Paenilarvin C (MMDBc0020302)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:17:47 UTC

Update Date

2022-08-31 06:46:33 UTC

Metabolite ID

MMDBc0020302

Metabolite Identification

Common Name

Paenilarvin C

Description

Paenilarvin C belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on Paenilarvin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112172D          

 85 87  0  0  1  0            999 V2000
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M  END


  Mrv1652305152112172D          

 85 87  0  0  1  0            999 V2000
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    6.5110    1.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -2.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -0.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -1.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -0.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -2.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  2  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  1  0  0  0
 29 22  1  0  0  0  0
 30 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  6  0  0  0
 32 21  1  6  0  0  0
 33 23  1  6  0  0  0
 34 24  1  1  0  0  0
 35 25  1  1  0  0  0
 36 26  1  1  0  0  0
 37 13  1  0  0  0  0
 38 19  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 22  1  0  0  0  0
 44 34  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 37  1  0  0  0  0
 50 31  1  0  0  0  0
 51 38  2  0  0  0  0
 52 39  2  0  0  0  0
 53 40  2  0  0  0  0
 54 41  2  0  0  0  0
 55 42  2  0  0  0  0
 56 29  1  0  0  0  0
 56 44  2  0  0  0  0
 57 33  1  0  0  0  0
 57 43  2  0  0  0  0
 58 31  1  0  0  0  0
 58 47  2  0  0  0  0
 59 32  1  0  0  0  0
 59 46  2  0  0  0  0
 60 34  1  0  0  0  0
 60 48  2  0  0  0  0
 61 35  1  0  0  0  0
 61 45  2  0  0  0  0
 62 36  1  0  0  0  0
 62 49  2  0  0  0  0
 63 20  1  0  0  0  0
 63 37  1  0  0  0  0
 63 50  1  0  0  0  0
 64 30  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 40  1  0  0  0  0
 68 41  1  0  0  0  0
 69 42  1  0  0  0  0
 43 70  1  4  0  0  0
 44 71  1  4  0  0  0
 45 72  1  4  0  0  0
 46 73  1  4  0  0  0
 47 74  1  4  0  0  0
 48 75  1  4  0  0  0
 49 76  1  4  0  0  0
 77 50  2  0  0  0  0
 29 78  1  6  0  0  0
 31 79  1  6  0  0  0
 32 80  1  1  0  0  0
 33 81  1  6  0  0  0
 34 82  1  6  0  0  0
 35 83  1  1  0  0  0
 36 84  1  1  0  0  0
 37 85  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020302

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CCCN1C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC(O)=N)N=C(O)C[C@]([H])(CCCCCCCCCC(C)C)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1

> <INCHI_KEY>
BAZZDDBHNIGLGB-AWNDOMLDSA-N

> <FORMULA>
C50H77N13O14

> <MOLECULAR_WEIGHT>
1084.243

> <EXACT_MASS>
1083.571294211

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
113.5963082122504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
5.108895750666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.235491079449077

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7911529681476566

> <JCHEM_POLAR_SURFACE_AREA>
489.0700000000003

> <JCHEM_REFRACTIVITY>
330.1519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -13.317  -3.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.984  -1.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.315  -3.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.649  -2.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.981  -2.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.983  -3.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.648  -3.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.316  -2.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.314  -2.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.152  -5.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.650  -3.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.020  -3.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.624  -5.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.537   5.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.154   3.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.221   6.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.837   4.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.754   0.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.787   1.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.809  -3.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.820   3.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.317  -0.886   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.434   2.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.303  -4.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.804   2.616   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.320  -4.284   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.984  -2.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.504   4.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.353  -2.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.870   5.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.404  -0.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.787   1.933   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.609   1.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.337  -3.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.770   1.076   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.353  -2.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -3.601   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.137   2.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.022   3.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.953  -5.708   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.487   3.414   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.637  -5.083   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.311   0.281   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.020  -2.628   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.104   1.134   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.120   1.991   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.120   1.817   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.003  -3.485   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.020  -2.802   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.720  -1.320   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      17.454   1.701   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -0.216   2.472   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       2.636  -4.909   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       8.137   2.674   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      11.987  -4.342   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       2.670  -3.369   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       1.110   1.598   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      13.437   1.018   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       5.437   1.192   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       6.687  -2.686   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       9.454   1.875   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      10.670  -3.543   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      14.687  -2.860   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0       1.554   6.667   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.171   4.039   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.847   4.919   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       3.920  -7.247   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.521   4.954   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.603  -6.622   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.223   0.153   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.053  -1.089   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.070  -0.406   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.270   3.275   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.154   3.356   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.970  -5.025   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.054  -1.262   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      16.070  -0.579   0.000  0.00  0.00           O+0
HETATM   78  H   UNK     0       1.337  -4.110   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      13.370  -2.061   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.470   2.731   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.784  -0.285   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.987  -4.168   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.737  -0.464   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.387  -1.205   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      14.730  -4.258   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10   13   20                                                       
CONECT   11    8   27                                                       
CONECT   12    9   29                                                       
CONECT   13   10   37                                                       
CONECT   14   16   28                                                       
CONECT   15   17   28                                                       
CONECT   16   14   30                                                       
CONECT   17   15   30                                                       
CONECT   18   19   31                                                       
CONECT   19   18   38                                                       
CONECT   20   10   63                                                       
CONECT   21   28   32                                                       
CONECT   22   29   43                                                       
CONECT   23   33   39                                                       
CONECT   24   34   40                                                       
CONECT   25   35   41                                                       
CONECT   26   36   42                                                       
CONECT   27    1    2   11                                                  
CONECT   28   14   15   21                                                  
CONECT   29   12   22   56   78                                             
CONECT   30   16   17   64                                                  
CONECT   31   18   50   58   79                                             
CONECT   32   21   45   59   80                                             
CONECT   33   23   46   57   81                                             
CONECT   34   24   44   60   82                                             
CONECT   35   25   47   61   83                                             
CONECT   36   26   48   62   84                                             
CONECT   37   13   49   63   85                                             
CONECT   38   19   51   65                                                  
CONECT   39   23   52   66                                                  
CONECT   40   24   53   67                                                  
CONECT   41   25   54   68                                                  
CONECT   42   26   55   69                                                  
CONECT   43   22   57   70                                                  
CONECT   44   34   56   71                                                  
CONECT   45   32   61   72                                                  
CONECT   46   33   59   73                                                  
CONECT   47   35   58   74                                                  
CONECT   48   36   60   75                                                  
CONECT   49   37   62   76                                                  
CONECT   50   31   63   77                                                  
CONECT   51   38                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   41                                                            
CONECT   55   42                                                            
CONECT   56   29   44                                                       
CONECT   57   33   43                                                       
CONECT   58   31   47                                                       
CONECT   59   32   46                                                       
CONECT   60   34   48                                                       
CONECT   61   35   45                                                       
CONECT   62   36   49                                                       
CONECT   63   20   37   50                                                  
CONECT   64   30                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   40                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   49                                                            
CONECT   77   50                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₇₇N₁₃O₁₄

Average Mass

1084.243

Monoisotopic Mass

1083.571294211

IUPAC Name

3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

Traditional Name

3-[(3R,6S,9S,13S,16R,19R,22S,27aR)-1,4,7,11,14,17,20-heptahydroxy-3,6,13,19-tetrakis(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-9-(10-methylundecyl)-23-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12CCCN1C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC1=CC=C(O)C=C1)N=C(O)[C@]([H])(CC(O)=N)N=C(O)C[C@]([H])(CCCCCCCCCC(C)C)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC(O)=N)N=C2O

InChI Identifier

InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1

InChI Key

BAZZDDBHNIGLGB-AWNDOMLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	1.36	ALOGPS
logP	5.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	489.07 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	330.15 m³·mol⁻¹	ChemAxon
Polarizability	113.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588781

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Paenilarvin C (MMDBc0020302)

MOL for #<Metabolite:0x00007f1240cedbb0>

3D MOL for #<Metabolite:0x00007f1240cedbb0>

3D SDF for #<Metabolite:0x00007f1240cedbb0>

3D-SDF for #<Metabolite:0x00007f1240cedbb0>

PDB for #<Metabolite:0x00007f1240cedbb0>

3D PDB for #<Metabolite:0x00007f1240cedbb0>

SMILES for #<Metabolite:0x00007f1240cedbb0>

INCHI for #<Metabolite:0x00007f1240cedbb0>

Structure for #<Metabolite:0x00007f1240cedbb0>

3D Structure for #<Metabolite:0x00007f1240cedbb0>