ChemFOnt: Showing chemical card for 5,10(15)-Cadinen-4-ol (CFc000282303)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:32 UTC

Chemfont ID

CFc000282303

Molecule Identification

Common Name

5,10(15)-Cadinen-4-ol

Definition

5,10(15)-cadinen-4-ol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 5,10(15)-cadinen-4-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5,10(15)-cadinen-4-ol can be found in pepper (spice) and sweet basil, which makes 5,10(15)-cadinen-4-ol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.356

Monoisotopic Molecular Weight

220.182715393

IUPAC Name

2-methyl-5-methylidene-8-(propan-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol

Traditional Name

8-isopropyl-2-methyl-5-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-ol

CAS Registry Number

None

SMILES

CC(C)C1CCC(=C)C2CCC(C)(O)C=C12

InChI Identifier

InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h9-10,12-13,16H,3,5-8H2,1-2,4H3

InChI Key

MQUAYICQWWZUAY-UHFFFAOYSA-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

Sesquiterpenoid
Cadinane sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302787)

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Herb

Sweet basil (FooDB: FOOD00119)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.27	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	18.39	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.13 m³·mol⁻¹	ChemAxon
Polarizability	26.92 Å³	ChemAxon
Number of Rings	2	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

HMDB0302787

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006256

KNApSAcK ID

C00054361

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 5,10(15)-Cadinen-4-ol (CFc000282303)

MOL for CFc000282303 (5,10(15)-Cadinen-4-ol)

3D MOL for CFc000282303 (5,10(15)-Cadinen-4-ol)

3D SDF for CFc000282303 (5,10(15)-Cadinen-4-ol)

3D-SDF for CFc000282303 (5,10(15)-Cadinen-4-ol)

PDB for CFc000282303 (5,10(15)-Cadinen-4-ol)

3D PDB for CFc000282303 (5,10(15)-Cadinen-4-ol)

SMILES for CFc000282303 (5,10(15)-Cadinen-4-ol)

INCHI for CFc000282303 (5,10(15)-Cadinen-4-ol)

Structure for CFc000282303 (5,10(15)-Cadinen-4-ol)

3D Structure for CFc000282303 (5,10(15)-Cadinen-4-ol)