ChemFOnt: Showing chemical card for delta-Cadinol (CFc000282196)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:20 UTC

Chemfont ID

CFc000282196

Molecule Identification

Common Name

delta-Cadinol

Definition

Delta-cadinol, also known as delta-cadinol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Delta-cadinol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Delta-cadinol is a herbal tasting compound and can be found in a number of food items such as cloves, parsley, lemon balm, and common sage, which makes delta-cadinol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Δ-cadinol	Generator

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.372

Monoisotopic Molecular Weight

222.198365457

IUPAC Name

(8R)-2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol

Traditional Name

(8R)-8-isopropyl-2,5-dimethyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-ol

CAS Registry Number

36564-42-8

SMILES

[H][C@@]1(CC=C(C)C2([H])CCC(C)(O)CC12[H])C(C)C

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15?/m1/s1

InChI Key

ISOIDIYKQYJGMC-AUXXQLBISA-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
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0302680)

Sunflower (FooDB: FOOD00086)

Spice

Cloves (FooDB: FOOD00179)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Termiticide (HMDB: HMDB0302680)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.17	ChemAxon
pKa (Strongest Basic)	-0.98	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	69.51 m³·mol⁻¹	ChemAxon
Polarizability	27.53 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

HMDB0302680

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005720

KNApSAcK ID

Not Available

Chemspider ID

4936770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6431456

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for delta-Cadinol (CFc000282196)

MOL for CFc000282196 (delta-Cadinol)

3D MOL for CFc000282196 (delta-Cadinol)

3D SDF for CFc000282196 (delta-Cadinol)

3D-SDF for CFc000282196 (delta-Cadinol)

PDB for CFc000282196 (delta-Cadinol)

3D PDB for CFc000282196 (delta-Cadinol)

SMILES for CFc000282196 (delta-Cadinol)

INCHI for CFc000282196 (delta-Cadinol)

Structure for CFc000282196 (delta-Cadinol)

3D Structure for CFc000282196 (delta-Cadinol)