28-Hydroxyglycyrrhetic acid
PubChem CID: 76064992
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| Compound Synonyms | 28-Hydroxyglycyrrhetic acid, CHEBI:168613, 10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCCCCCC6C=CC=O)CCC6CC%14))C))C)CCCC6C)CCCC6C)C))O)))))))))))))))C)C=O)O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Glycyrrhiza glabra (licorice). 28-Hydroxyglycyrrhetic acid is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Inchi Key | CWCIIDUCIPKOCX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 28-Hydroxyglycyrrhetic acid, 28-Hydroxyglycyrrhetate, 10-Hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate, glycyrrhetic acid, 28-hydroxy |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(=O)O, CO |
| Compound Name | 28-Hydroxyglycyrrhetic acid |
| Kingdom | Organic compounds |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35) |
| Smiles | CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)CO)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776