ChemFOnt: Showing chemical card for Bisabola-3,10-dien-2-one (CFc000282122)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:10 UTC

Chemfont ID

CFc000282122

Molecule Identification

Common Name

Bisabola-3,10-dien-2-one

Definition

Bisabola-3,10-dien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Bisabola-3,10-dien-2-one can be found in turmeric, which makes bisabola-3,10-dien-2-one a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one

Traditional Name

3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one

CAS Registry Number

None

SMILES

C[C@@H](CCC=C(C)C)C1CCC(C)=CC1=O

InChI Identifier

InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14?/m0/s1

InChI Key

KNOUERLLBMJGLF-LSLKUGRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302606)

Food

Herb and spice

Spice

Turmeric (FooDB: FOOD00068)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.66	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	18.87	ChemAxon
pKa (Strongest Basic)	-4.6	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	4	ChemAxon
Refractivity	71.15 m³·mol⁻¹	ChemAxon
Polarizability	27.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302606

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005331

KNApSAcK ID

Not Available

Chemspider ID

29318942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60109071

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Bisabola-3,10-dien-2-one (CFc000282122)

MOL for CFc000282122 (Bisabola-3,10-dien-2-one)

3D MOL for CFc000282122 (Bisabola-3,10-dien-2-one)

3D SDF for CFc000282122 (Bisabola-3,10-dien-2-one)

3D-SDF for CFc000282122 (Bisabola-3,10-dien-2-one)

PDB for CFc000282122 (Bisabola-3,10-dien-2-one)

3D PDB for CFc000282122 (Bisabola-3,10-dien-2-one)

SMILES for CFc000282122 (Bisabola-3,10-dien-2-one)

INCHI for CFc000282122 (Bisabola-3,10-dien-2-one)

Structure for CFc000282122 (Bisabola-3,10-dien-2-one)

3D Structure for CFc000282122 (Bisabola-3,10-dien-2-one)