ChemFOnt: Showing chemical card for 4-Thujanol (CFc000283019)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:54 UTC

Chemfont ID

CFc000283019

Molecule Identification

Common Name

4-Thujanol

Definition

4-thujanol, also known as sabinenehydrate, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. 4-thujanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-thujanol is an eucalyptus, green, and minty tasting compound and can be found in a number of food items such as spearmint, cornmint, winter savory, and mandarin orange (clementine, tangerine), which makes 4-thujanol a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sabinene hydric acid	Generator
Sabinenehydrate	MeSH
2-Methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol	MeSH

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol

Traditional Name

sabinene hydrate

CAS Registry Number

546-79-2

SMILES

CC(C)C12CC1C(C)(O)CC2

InChI Identifier

InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3

InChI Key

KXSDPILWMGFJMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Thujane monoterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

p-menthane monoterpenoid (CHEBI:16377 )
a small molecule (CPD-682 )

Functional Ontology

Exogenous (HMDB: HMDB0303503)

Food

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
logP	2.12	ALOGPS
logP	1.89	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	19.13	ChemAxon
pKa (Strongest Basic)	-0.99	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	45.55 m³·mol⁻¹	ChemAxon
Polarizability	18.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303503

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014958

KNApSAcK ID

C00048529

Chemspider ID

56155

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

16377

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Thujanol (CFc000283019)

MOL for CFc000283019 (4-Thujanol)

3D MOL for CFc000283019 (4-Thujanol)

3D SDF for CFc000283019 (4-Thujanol)

3D-SDF for CFc000283019 (4-Thujanol)

PDB for CFc000283019 (4-Thujanol)

3D PDB for CFc000283019 (4-Thujanol)

SMILES for CFc000283019 (4-Thujanol)

INCHI for CFc000283019 (4-Thujanol)

Structure for CFc000283019 (4-Thujanol)

3D Structure for CFc000283019 (4-Thujanol)