Glycyrrhetinic acid 3-O-sulfate-30-glucuronide
Showing entry for Glycyrrhetinic acid 3-O-sulfate-30-glucuronide
Identification
- PhytoHub ID
- PHUB000951
- Name
- Glycyrrhetinic acid 3-O-sulfate-30-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 726.88
- Monoisotopic Mass
- 726.328512973
- Chemical Formula
- C36H54O13S
- IUPAC Name
- 6-[(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- PDPCLPSFPOLUFQ-TYBNYSPSSA-N
- InChI Identifier
InChI=1S/C36H54O13S/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)49-50(44,45)46)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(43)48-29-25(40)23(38)24(39)26(47-29)28(41)42/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,44,45,46)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1
- SMILES
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[[email protected]](OS(O)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.53e-02 g/l
- LogS (ALOGPS)
- -4.31
- LogP (ALOGPS)
- 2.14
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 214.18999999999997
- Refractivity
- 176.55890000000005
- Polarizability
- 77.58655307679506
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6868987921058802
- pKa (strongest acidic)
- -1.37800898119916
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Glycyrrhizin | Terpenoids | Triterpenoids | Saponins | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene glycosides
- Direct Parent Name
- Triterpene saponins
- Alternative Parent Names
- ["Acetals", "Alkyl sulfates", "Beta hydroxy acids and derivatives", "Carboxylic acid esters", "Carboxylic acids", "Cyclohexenones", "Dicarboxylic acids and derivatives", "Hexoses", "Hydrocarbon derivatives", "O-glucuronides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrans", "Secondary alcohols", "Sulfated steroids", "Sulfuric acid monoesters", "Triterpenoids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-o-glucuronide", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl sulfate", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclohexenone", "Dicarboxylic acid or derivatives", "Glucuronic acid or derivatives", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Ketone", "Monosaccharide", "O-glucuronide", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Pyran", "Secondary alcohol", "Sulfate-ester", "Sulfated steroid skeleton", "Sulfuric acid ester", "Sulfuric acid monoester", "Triterpene saponin", "Triterpenoid"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Glycyrrhizin | Liquorice | Confectioneries and desserts | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Glycyrrhizin | Glycyrrhetinic acid 3-O-sulfate-30-glucuronide | rat | bile | unknown | Not Available | Not Available | Not Available | C36H54O13S | 726.328512973 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available