ChemFOnt: Showing chemical card for Ganoderic acid C2 (CFc000016315)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:49 UTC

Chemfont ID

CFc000016315

Molecule Identification

Common Name

Ganoderic acid C2

Definition

Ganoderic acid C2 is found in mushrooms. Ganoderic acid C2 is a constituent of Ganoderma lucidum (reishi).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3's,5'r)-3'-Hydroxy-beta,kappa-caroten-6'-one	HMDB
3'-Hydroxy-b,K-caroten-6'-one	HMDB
Kryptocapsin	HMDB
Lanost-8-en-26-Oic acid, 3,7,15-trihydroxy-11,23-dioxo-, (3beta,15alpha)- (9ci)	HMDB
2-Methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate	Generator
Ganoderic acid C2	MeSH
Ganoderate C2	Generator

Chemical Formula

C₃₀H₄₆O₇

Average Molecular Weight

518.682

Monoisotopic Molecular Weight

518.324353826

IUPAC Name

2-methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

Traditional Name

2-methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

CAS Registry Number

98296-48-1

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C30H46O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37)

InChI Key

RERVSJVGWKIGTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclopentanol
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035304)

Source

Endogenous

Endogenous (HMDB: HMDB0035304)

Plant

Plant (HMDB: HMDB0035304)

Animal

Animal (HMDB: HMDB0035304)

Exogenous

Food

Food (HMDB: HMDB0035304)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035304)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035304)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035304)

Lipid metabolism pathway (HMDB: HMDB0035304)

Cellular process

Cell signaling (HMDB: HMDB0035304)

Biochemical process

Lipid transport (HMDB: HMDB0035304)

Role

Biological role

Energy source (HMDB: HMDB0035304)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035304)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	3.3	ALOGPS
logP	2.74	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.75 m³·mol⁻¹	ChemAxon
Polarizability	57.97 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

HMDB0036923

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015892

KNApSAcK ID

C00022984

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

131752094

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganoderic acid C2 (CFc000016315)

MOL for CFc000016315 (Ganoderic acid C2)

3D MOL for CFc000016315 (Ganoderic acid C2)

3D SDF for CFc000016315 (Ganoderic acid C2)

3D-SDF for CFc000016315 (Ganoderic acid C2)

PDB for CFc000016315 (Ganoderic acid C2)

3D PDB for CFc000016315 (Ganoderic acid C2)

SMILES for CFc000016315 (Ganoderic acid C2)

INCHI for CFc000016315 (Ganoderic acid C2)

Structure for CFc000016315 (Ganoderic acid C2)

3D Structure for CFc000016315 (Ganoderic acid C2)