ChemFOnt: Showing chemical card for 24-Methyl-24-methoxycycloartanol (CFc000282343)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:36 UTC

Chemfont ID

CFc000282343

Molecule Identification

Common Name

24-Methyl-24-methoxycycloartanol

Definition

24-methyl-24-methoxycycloartanol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methyl-24-methoxycycloartanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methyl-24-methoxycycloartanol can be found in rice, which makes 24-methyl-24-methoxycycloartanol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆O₂

Average Molecular Weight

472.7858

Monoisotopic Molecular Weight

472.428031036

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-methoxy-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-methoxy-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

None

SMILES

[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(C)(OC)C(C)C)CC[C@H](O)C3(C)C

InChI Identifier

InChI=1S/C32H56O2/c1-21(2)30(8,34-9)16-12-22(3)23-13-15-29(7)25-11-10-24-27(4,5)26(33)14-17-31(24)20-32(25,31)19-18-28(23,29)6/h21-26,33H,10-20H2,1-9H3/t22-,23-,24+,25+,26+,28-,29+,30?,31-,32+/m1/s1

InChI Key

KJZFRJMMSQEEPG-FFMUYPJPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302827)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	6.36	ALOGPS
logP	7.57	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.17 m³·mol⁻¹	ChemAxon
Polarizability	59.72 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0302827

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006388

KNApSAcK ID

Not Available

Chemspider ID

59696399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101280214

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 24-Methyl-24-methoxycycloartanol (CFc000282343)

MOL for CFc000282343 (24-Methyl-24-methoxycycloartanol)

3D MOL for CFc000282343 (24-Methyl-24-methoxycycloartanol)

3D SDF for CFc000282343 (24-Methyl-24-methoxycycloartanol)

3D-SDF for CFc000282343 (24-Methyl-24-methoxycycloartanol)

PDB for CFc000282343 (24-Methyl-24-methoxycycloartanol)

3D PDB for CFc000282343 (24-Methyl-24-methoxycycloartanol)

SMILES for CFc000282343 (24-Methyl-24-methoxycycloartanol)

INCHI for CFc000282343 (24-Methyl-24-methoxycycloartanol)

Structure for CFc000282343 (24-Methyl-24-methoxycycloartanol)

3D Structure for CFc000282343 (24-Methyl-24-methoxycycloartanol)