Glycyrrhetinic acid 3-O-sulfate
Showing entry for Glycyrrhetinic acid 3-O-sulfate
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
Structure for Glycyrrhetinic acid 3-O-sulfate
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
External Links
- PubChem
- 101756105
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glycyrrhizin | Terpenoids | Triterpenoids | Saponins | Show 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
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glycyrrhizin | Liquorice | Confectioneries and desserts | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| Glycyrrhizin | Glycyrrhetinic acid 3-O-sulfate | human rat | bile, plasma, urine | unknown | C30H46O7S | 550.296424995 | Publications |