ChemFOnt: Showing chemical card for 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid (CFc000015572)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:47 UTC

Chemfont ID

CFc000015572

Molecule Identification

Common Name

3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid

Definition

3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid is found in herbs and spices. 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid is isolated from Glycyrrhiza uralensis (Chinese licorice

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3b,18b-3-Methoxy-11-oxo-12-oleanen-30-Oate	Generator
18-beta-Glycyrrhetinic acid methylester	HMDB
Methyl 18-beta-glycyrrhetate	HMDB
Methyl 18-beta-glycyrrhetinate	HMDB
Methyl glycyrrhetate	HMDB
Methyl glycyrrhetinate	HMDB
Methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid	Generator

Chemical Formula

C₃₁H₄₈O₄

Average Molecular Weight

484.7104

Monoisotopic Molecular Weight

484.355260024

IUPAC Name

methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate

Traditional Name

methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylate

CAS Registry Number

1477-44-7

SMILES

COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3

InChI Key

RMIVRCBSQPCSCQ-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
Cyclohexenone
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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: HMDB0034516)

Source

Endogenous

Endogenous (HMDB: HMDB0034516)

Plant

Plant (HMDB: HMDB0034516)

Animal

Animal (HMDB: HMDB0034516)

Exogenous

Food

Food (HMDB: HMDB0034516)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0034516)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034516)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034516)

Lipid metabolism pathway (HMDB: HMDB0034516)

Cellular process

Cell signaling (HMDB: HMDB0034516)

Biochemical process

Lipid transport (HMDB: HMDB0034516)

Role

Biological role

Energy source (HMDB: HMDB0034516)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034516)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00079 g/L	ALOGPS
logP	5.44	ALOGPS
logP	6.18	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.04 m³·mol⁻¹	ChemAxon
Polarizability	57.6 Å³	ChemAxon
Number of Rings	5	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

HMDB0034516

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013017

KNApSAcK ID

Not Available

Chemspider ID

546307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

629042

PDB ID

Not Available

ChEBI ID

175775

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid (CFc000015572)

MOL for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D MOL for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D SDF for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D-SDF for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

PDB for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D PDB for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

SMILES for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

INCHI for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

Structure for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)

3D Structure for CFc000015572 (3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid)