ChemFOnt: Showing chemical card for Ganodermic acid Ja (CFc000335870)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:40 UTC

Chemfont ID

CFc000335870

Molecule Identification

Common Name

Ganodermic acid Ja

Definition

Metabolite of Ganoderma lucidum (reishi). Ganodermic acid Ja is found in mushrooms.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganodermate JB	Generator
(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoate	HMDB

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

112430-68-9

SMILES

CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+

InChI Key

VFCVARJMDQZNKD-VXLYETTFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB35334)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	6.2	ALOGPS
logP	5.31	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.89 m³·mol⁻¹	ChemAxon
Polarizability	55.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035334

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014004

KNApSAcK ID

Not Available

Chemspider ID

28424081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14325145

PDB ID

Not Available

ChEBI ID

191421

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganodermic acid Ja (CFc000335870)

MOL for CFc000335870 (Ganodermic acid Ja)

3D MOL for CFc000335870 (Ganodermic acid Ja)

3D SDF for CFc000335870 (Ganodermic acid Ja)

3D-SDF for CFc000335870 (Ganodermic acid Ja)

PDB for CFc000335870 (Ganodermic acid Ja)

3D PDB for CFc000335870 (Ganodermic acid Ja)

SMILES for CFc000335870 (Ganodermic acid Ja)

INCHI for CFc000335870 (Ganodermic acid Ja)

Structure for CFc000335870 (Ganodermic acid Ja)

3D Structure for CFc000335870 (Ganodermic acid Ja)