ChemFOnt: Showing chemical card for 2,5-Dihydroxybisabola-3,10-diene (CFc000282117)

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

CFc000282117

Molecule Identification

Common Name

2,5-Dihydroxybisabola-3,10-diene

Definition

2,5-dihydroxybisabola-3,10-diene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2,5-dihydroxybisabola-3,10-diene can be found in turmeric, which makes 2,5-dihydroxybisabola-3,10-diene a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₂

Average Molecular Weight

238.3657

Monoisotopic Molecular Weight

238.193280076

IUPAC Name

(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

Traditional Name

(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

CAS Registry Number

None

SMILES

C[C@@H](CCC=C(C)C)C1C[C@@H](O)C(C)=C[C@H]1O

InChI Identifier

InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13?,14+,15+/m0/s1

InChI Key

FPSDOHYYKFXKFR-CQFAYMELSA-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302601)

Food

Herb and spice

Spice

Turmeric (FooDB: FOOD00068)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	2.91	ALOGPS
logP	2.84	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.46 m³·mol⁻¹	ChemAxon
Polarizability	29.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302601

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005315

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Dihydroxybisabola-3,10-diene (CFc000282117)

MOL for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

3D MOL for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

3D SDF for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

3D-SDF for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

PDB for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

3D PDB for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

SMILES for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

INCHI for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

Structure for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)

3D Structure for CFc000282117 (2,5-Dihydroxybisabola-3,10-diene)