ChemFOnt: Showing chemical card for beta-Amyrenone (CFc000282441)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:48 UTC

Chemfont ID

CFc000282441

Molecule Identification

Common Name

beta-Amyrenone

Definition

Beta-amyrenone is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Beta-amyrenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Beta-amyrenone can be found in rosemary and shea tree, which makes beta-amyrenone a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Amyrenone	Generator
Β-amyrenone	Generator

Chemical Formula

C₃₀H₄₈O

Average Molecular Weight

424.7015

Monoisotopic Molecular Weight

424.370516158

IUPAC Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

Traditional Name

4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

CAS Registry Number

None

SMILES

CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3

InChI Key

LIIFBMGUDSHTOU-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
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302925)

Food

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Oilseed crop

Shea tree (FooDB: FOOD00775)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.2e-05 g/L	ALOGPS
logP	7.66	ALOGPS
logP	7.97	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.08 m³·mol⁻¹	ChemAxon
Polarizability	53.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302925

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006919

KNApSAcK ID

Not Available

Chemspider ID

532684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

612782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-Amyrenone (CFc000282441)

MOL for CFc000282441 (beta-Amyrenone)

3D MOL for CFc000282441 (beta-Amyrenone)

3D SDF for CFc000282441 (beta-Amyrenone)

3D-SDF for CFc000282441 (beta-Amyrenone)

PDB for CFc000282441 (beta-Amyrenone)

3D PDB for CFc000282441 (beta-Amyrenone)

SMILES for CFc000282441 (beta-Amyrenone)

INCHI for CFc000282441 (beta-Amyrenone)

Structure for CFc000282441 (beta-Amyrenone)

3D Structure for CFc000282441 (beta-Amyrenone)