ChemFOnt: Showing chemical card for Ganodermic acid TN (CFc000336195)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:11 UTC

Chemfont ID

CFc000336195

Molecule Identification

Common Name

Ganodermic acid TN

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganoderate X	Generator
(2E)-6-[12-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator
3alpha-Hydroxy-15alpha-acetoxy-lanosta-7,9(11),24-trien-26-Oic acid	MeSH
Ganoderic acid X	MeSH

Chemical Formula

C₃₂H₄₈O₅

Average Molecular Weight

512.7205

Monoisotopic Molecular Weight

512.350174646

IUPAC Name

(2E)-6-[12-(acetyloxy)-5-hydroxy-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-[12-(acetyloxy)-5-hydroxy-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

86377-53-9

SMILES

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

InChI Identifier

InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+

InChI Key

YCWGPALSXRBKTM-RGVLZGJSSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB35332)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	6.93	ALOGPS
logP	5.75	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.05 m³·mol⁻¹	ChemAxon
Polarizability	59.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0035332

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017048

KNApSAcK ID

Not Available

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

14137626

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganodermic acid TN (CFc000336195)

MOL for CFc000336195 (Ganodermic acid TN)

3D MOL for CFc000336195 (Ganodermic acid TN)

3D SDF for CFc000336195 (Ganodermic acid TN)

3D-SDF for CFc000336195 (Ganodermic acid TN)

PDB for CFc000336195 (Ganodermic acid TN)

3D PDB for CFc000336195 (Ganodermic acid TN)

SMILES for CFc000336195 (Ganodermic acid TN)

INCHI for CFc000336195 (Ganodermic acid TN)

Structure for CFc000336195 (Ganodermic acid TN)

3D Structure for CFc000336195 (Ganodermic acid TN)