Identification

PhytoHub ID
PHUB000950
Name
Glycyrrhetinic acid 3-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
550.75
Monoisotopic Mass
550.296424995
Chemical Formula
C30H46O7S
IUPAC Name
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid
InChI Key
IKLVARHEXXESBF-YKLVYJNSSA-N
InChI Identifier
InChI=1S/C30H46O7S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)37-38(34,35)36)20(31)16-18-19-17-27(4,24(32)33)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
SMILES
[H][[email protected]@]12C[[email protected]](C)(CC[[email protected]]1(C)CC[[email protected]]1(C)C2=CC(=O)[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](OS(O)(=O)=O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.51e-04 g/l
LogS (ALOGPS)
-6.09
LogP (ALOGPS)
2.47
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
117.97
Refractivity
144.2603
Polarizability
61.20212441182367
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.103019387855211
pKa (strongest acidic)
-1.3782972080487363
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
GlycyrrhizinTerpenoidsTriterpenoidsSaponinsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["Alkyl sulfates", "Carboxylic acids", "Cyclohexenones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Sulfated steroids", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic homopolycyclic compound", "Alkyl sulfate", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclohexenone", "Hydrocarbon derivative", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Sulfate-ester", "Sulfated steroid skeleton", "Sulfuric acid ester", "Sulfuric acid monoester", "Triterpenoid"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
GlycyrrhizinLiquoriceConfectioneries and desserts PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Glycyrrhizin Glycyrrhetinic acid 3-O-sulfatehuman ratbile, plasma, urineunknownC30H46O7S550.296424995 Publications
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