ChemFOnt: Showing chemical card for Ganoderic acid alpha (CFc000014123)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:43 UTC

Chemfont ID

CFc000014123

Molecule Identification

Common Name

Ganoderic acid alpha

Definition

Ganoderic acid alpha is found in mushrooms. Ganoderic acid alpha is a constituent of Ganoderma lucidum (reishi).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganoderate a	Generator
Ganoderate alpha	Generator
Ganoderate α	Generator
Ganoderic acid a	Generator
Ganoderic acid α	Generator
(-)-Ganoderic acid alpha	HMDB
6-[16-(Acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₂H₄₆O₉

Average Molecular Weight

574.7022

Monoisotopic Molecular Weight

574.31418307

IUPAC Name

6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

220181-81-7

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)

InChI Key

QVALJVWVGGEFKU-UHFFFAOYSA-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
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
7-oxosteroid
Oxosteroid
11-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Alpha-acyloxy ketone
Cyclohexenone
Keto acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033024)

Source

Endogenous

Endogenous (HMDB: HMDB0033024)

Plant

Plant (HMDB: HMDB0033024)

Animal

Animal (HMDB: HMDB0033024)

Exogenous

Food

Food (HMDB: HMDB0033024)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0033024)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033024)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033024)

Lipid metabolism pathway (HMDB: HMDB0033024)

Cellular process

Cell signaling (HMDB: HMDB0033024)

Biochemical process

Lipid transport (HMDB: HMDB0033024)

Role

Biological role

Energy source (HMDB: HMDB0033024)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033024)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0085 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.42 m³·mol⁻¹	ChemAxon
Polarizability	61.98 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0033024

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011016

KNApSAcK ID

C00040962

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751361

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganoderic acid alpha (CFc000014123)

MOL for CFc000014123 (Ganoderic acid alpha)

3D MOL for CFc000014123 (Ganoderic acid alpha)

3D SDF for CFc000014123 (Ganoderic acid alpha)

3D-SDF for CFc000014123 (Ganoderic acid alpha)

PDB for CFc000014123 (Ganoderic acid alpha)

3D PDB for CFc000014123 (Ganoderic acid alpha)

SMILES for CFc000014123 (Ganoderic acid alpha)

INCHI for CFc000014123 (Ganoderic acid alpha)

Structure for CFc000014123 (Ganoderic acid alpha)

3D Structure for CFc000014123 (Ganoderic acid alpha)