MiMeDB: Showing metabocard for Azanigerone B (MMDBc0013074)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:27:41 UTC

Update Date

2022-08-31 06:35:30 UTC

MiMeDB ID

MMDBc0013074

Metabolite Identification

Common Name

Azanigerone B

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106272D          

 27 28  0  0  0  0            999 V2000
    0.9445    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    7.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    6.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8828    7.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    5.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    3.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    5.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    7.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END


  Mrv1652305152106272D          

 27 28  0  0  0  0            999 V2000
    0.9445    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    7.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    6.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    6.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8828    7.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    7.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    5.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    3.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    5.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169    2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    7.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013074

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3

> <INCHI_KEY>
BIATXOJBBJSKDT-UHFFFAOYSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.449

> <EXACT_MASS>
376.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58902859801905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl 2,4-dimethylhexanoate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.099208620333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.524877627120247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.569218525897603

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
103.18719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl 2,4-dimethylhexanoate

> <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       1.763   6.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.430   8.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.098   8.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.704  15.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.249   8.191   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.097   6.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.764   6.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.198  14.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.735  11.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.272   9.371   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.702  12.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.430   6.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.098   6.919   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.715  14.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.745  10.818   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.208  13.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.228  11.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.282   8.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.238   9.906   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.431   6.149   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.765   8.459   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.241  12.910   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.808   6.744   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.722  10.173   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.431   4.609   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.691  13.712   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.765   6.919   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   21                                                            
CONECT    6    1   12                                                       
CONECT    7   12   13                                                       
CONECT    8   14   16                                                       
CONECT    9   15   16                                                       
CONECT   10   15   18                                                       
CONECT   11   17   26                                                       
CONECT   12    2    6    7                                                  
CONECT   13    3    7   20                                                  
CONECT   14    4    8   22                                                  
CONECT   15    9   10   17                                                  
CONECT   16    8    9   26                                                  
CONECT   17   11   15   19                                                  
CONECT   18   10   21   23                                                  
CONECT   19   17   21   24                                                  
CONECT   20   13   25   27                                                  
CONECT   21    5   18   19   27                                             
CONECT   22   14                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   11   16                                                       
CONECT   27   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₆

Average Molecular Weight

376.449

Monoisotopic Molecular Weight

376.188588622

IUPAC Name

3-(2-hydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl 2,4-dimethylhexanoate

Traditional Name

3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl 2,4-dimethylhexanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O

InChI Identifier

InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3

InChI Key

BIATXOJBBJSKDT-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.09	ALOGPS
logP	3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.52	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.19 m³·mol⁻¹	ChemAxon
Polarizability	40.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

Not Available

References

Synthesis Reference

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 Azanigerone B (MMDBc0013074)

MOL for #<Metabolite:0x000055b76a8c9520>

3D MOL for #<Metabolite:0x000055b76a8c9520>

3D SDF for #<Metabolite:0x000055b76a8c9520>

3D-SDF for #<Metabolite:0x000055b76a8c9520>

PDB for #<Metabolite:0x000055b76a8c9520>

3D PDB for #<Metabolite:0x000055b76a8c9520>

SMILES for #<Metabolite:0x000055b76a8c9520>

INCHI for #<Metabolite:0x000055b76a8c9520>

Structure for #<Metabolite:0x000055b76a8c9520>

3D Structure for #<Metabolite:0x000055b76a8c9520>