MiMeDB: Showing metabocard for Trans-cyclofarnesine U (MMDBc0023449)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:26:54 UTC

Update Date

2022-08-31 06:48:35 UTC

Metabolite ID

MMDBc0023449

Metabolite Identification

Common Name

Trans-cyclofarnesine U

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115262D          

 18 19  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  4  0  0  0
 11  1  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023449

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=CCO)C1CCC2=CCC(O)C(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-11(8-9-17)13-5-4-12-6-7-15(18)16(2,3)14(12)10-13/h6,8,10,13,15,17-18H,4-5,7,9H2,1-3H3

> <INCHI_KEY>
YOAXHSPUOPMCPG-UHFFFAOYSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.366

> <EXACT_MASS>
248.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.224070675137114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(4-hydroxybut-2-en-2-yl)-1,1-dimethyl-1,2,3,5,6,7-hexahydronaphthalen-2-ol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
1.9887826813333338

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.314266907699295

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.362981808530087

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9117396545723279

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
77.26610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(4-hydroxybut-2-en-2-yl)-1,1-dimethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-ol

> <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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.677   5.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.657   5.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    5   12                                                       
CONECT    5    4   13                                                       
CONECT    6    7   12                                                       
CONECT    7    6   15                                                       
CONECT    8    9   11                                                       
CONECT    9    8   17                                                       
CONECT   10   13   14                                                       
CONECT   11    1    8   13                                                  
CONECT   12    4    6   14                                                  
CONECT   13    5   10   11                                                  
CONECT   14   10   12   16                                                  
CONECT   15    7   16   18                                                  
CONECT   16    2    3   14   15                                             
CONECT   17    9                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

Synonyms

Not Available

Molecular Formula

C₁₆H₂₄O₂

Average Mass

248.366

Monoisotopic Mass

248.177630013

IUPAC Name

7-(4-hydroxybut-2-en-2-yl)-1,1-dimethyl-1,2,3,5,6,7-hexahydronaphthalen-2-ol

Traditional Name

7-(4-hydroxybut-2-en-2-yl)-1,1-dimethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-ol

CAS Registry Number

Not Available

SMILES

CC(=CCO)C1CCC2=CCC(O)C(C)(C)C2=C1

InChI Identifier

InChI=1S/C16H24O2/c1-11(8-9-17)13-5-4-12-6-7-15(18)16(2,3)14(12)10-13/h6,8,10,13,15,17-18H,4-5,7,9H2,1-3H3

InChI Key

YOAXHSPUOPMCPG-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.24	ALOGPS
logP	1.99	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	16.36	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.27 m³·mol⁻¹	ChemAxon
Polarizability	29.22 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

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
Eukaryota/Fungi	Mucoromycota	1	Human feces	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

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 Trans-cyclofarnesine U (MMDBc0023449)

MOL for #<Metabolite:0x0000560bdf92a658>

3D MOL for #<Metabolite:0x0000560bdf92a658>

3D SDF for #<Metabolite:0x0000560bdf92a658>

3D-SDF for #<Metabolite:0x0000560bdf92a658>

PDB for #<Metabolite:0x0000560bdf92a658>

3D PDB for #<Metabolite:0x0000560bdf92a658>

SMILES for #<Metabolite:0x0000560bdf92a658>

INCHI for #<Metabolite:0x0000560bdf92a658>

Structure for #<Metabolite:0x0000560bdf92a658>

3D Structure for #<Metabolite:0x0000560bdf92a658>