ChemFOnt: Showing chemical card for Bauerenol (CFc000282996)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:51 UTC

Chemfont ID

CFc000282996

Molecule Identification

Common Name

Bauerenol

Definition

Bauerenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Bauerenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Bauerenol can be found in fig, which makes bauerenol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ilexol	MeSH

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

Traditional Name

4,4,6b,8a,11,12,12b,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol

CAS Registry Number

6466-94-0

SMILES

CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C

InChI Identifier

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3

InChI Key

TZVDWGXUGGUMCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary 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: HMDB0303480)

Food

Fruit

Other fruit

Fig (FooDB: FOOD00081)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.1e-05 g/L	ALOGPS
logP	6.86	ALOGPS
logP	7.39	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-0.81	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	0	ChemAxon
Refractivity	131.98 m³·mol⁻¹	ChemAxon
Polarizability	54.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303480

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014425

KNApSAcK ID

C00035252

Chemspider ID

253694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

287684

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Bauerenol (CFc000282996)

MOL for CFc000282996 (Bauerenol)

3D MOL for CFc000282996 (Bauerenol)

3D SDF for CFc000282996 (Bauerenol)

3D-SDF for CFc000282996 (Bauerenol)

PDB for CFc000282996 (Bauerenol)

3D PDB for CFc000282996 (Bauerenol)

SMILES for CFc000282996 (Bauerenol)

INCHI for CFc000282996 (Bauerenol)

Structure for CFc000282996 (Bauerenol)

3D Structure for CFc000282996 (Bauerenol)