ChemFOnt: Showing chemical card for Ganoderic acid theta (CFc000017297)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:12 UTC

Chemfont ID

CFc000017297

Molecule Identification

Common Name

Ganoderic acid theta

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganoderate theta	Generator
(+)-Ganoderic acid theta	HMDB
3,12,23-Trihydroxy-7,11,15-trioxolanosta-8,24-dien-26-Oic acid	HMDB
(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₂O₈

Average Molecular Weight

530.6497

Monoisotopic Molecular Weight

530.28796832

IUPAC Name

(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid

CAS Registry Number

294674-15-0

SMILES

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

InChI Identifier

InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+

InChI Key

FKJPUWHTFMQAOG-RVDMUPIBSA-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
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
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: HMDB0036310)

Source

Endogenous

Endogenous (HMDB: HMDB0036310)

Plant

Plant (HMDB: HMDB0036310)

Animal

Animal (HMDB: HMDB0036310)

Exogenous

Food

Food (HMDB: HMDB0036310)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0036310)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036310)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036310)

Lipid metabolism pathway (HMDB: HMDB0036310)

Cellular process

Cell signaling (HMDB: HMDB0036310)

Biochemical process

Lipid transport (HMDB: HMDB0036310)

Role

Biological role

Energy source (HMDB: HMDB0036310)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036310)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.84	ALOGPS
logP	2.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.2 m³·mol⁻¹	ChemAxon
Polarizability	57.35 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

HMDB0036310

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015179

KNApSAcK ID

C00031805

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

131751954

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganoderic acid theta (CFc000017297)

MOL for CFc000017297 (Ganoderic acid theta)

3D MOL for CFc000017297 (Ganoderic acid theta)

3D SDF for CFc000017297 (Ganoderic acid theta)

3D-SDF for CFc000017297 (Ganoderic acid theta)

PDB for CFc000017297 (Ganoderic acid theta)

3D PDB for CFc000017297 (Ganoderic acid theta)

SMILES for CFc000017297 (Ganoderic acid theta)

INCHI for CFc000017297 (Ganoderic acid theta)

Structure for CFc000017297 (Ganoderic acid theta)

3D Structure for CFc000017297 (Ganoderic acid theta)