ContaminantDB: Glycyrrhetol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:51:52 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM033010

Identification

Common Name

Glycyrrhetol

Class

Small Molecule

Description

Glycyrrhetol is found in herbs and spices. Saponin from licorice (Glycyrrhiza glabra).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,30-Dihydroxy-12-oleanen-11-one	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Mass

456.700 g/mol

Monoisotopic Mass

456.360 g/mol

CAS Registry Number

14226-18-7

IUPAC Name

10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-13-one

Traditional Name

10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picen-13-one

SMILES

CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CO)CCC3(C)CCC12C

InChI Identifier

InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3

InChI Key

JCGXIYQLRYPHDG-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
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-13670 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	5.55	ALOGPS
logP	5.56	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.29	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.33 m³·mol⁻¹	ChemAxon
Polarizability	55.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-005c-0328900000-6879812d73cc4c6138bb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000i-0031490000-9fdd8730a508f9edb1e6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0000900000-54f5cd6263b71c3e8184	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0214900000-bb8090e4869bc2ffa373	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-2709300000-bdc68c4cbe7f4bb83911	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-fcb98625cce9836e354c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0000900000-1fa8fd4011118f59aa95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-0001900000-d365268b88a8da0221a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-0d11296813b631a2140f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-0d11296813b631a2140f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-0000900000-ec65edecd609ccb064c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0000900000-6465be752bce156bd46e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0004900000-76d699c21f9ae30ff00e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001c-9763200000-c403db8012246ea3f5ac	Spectrum