Glycyrrhetin
PubChem CID: 18526330
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| Compound Synonyms | enoxolone, GLYCYRRHETINIC ACID, Glycyrrhetin, Biosone, Uralenic acid, 3-Glycyrrhetinic acid, 18b-Glycyrrhetinic acid, Glycyrrhetinic, b-glycyrrhetic acid, a-glycyrrhetinic acid, beta-Glycyrrhetic acid, 18b-Glycyrrhtinic acid, SCHEMBL13144257, 3-hydroxy-11-oxoolean-12-en-29-oate, NCGC00186652-01, 3b-Hydroxy-11-oxoolean-12-en-30-oate, 3b-hydroxy-11-oxo-Olean-12-en-30-oate, 3b-Hydroxy-11-oxoolean-12-en-30-oic acid, 3b-hydroxy-11-oxo-Olean-12-en-30-oic acid, AA-504/06810001, 3-hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0), (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P80365 |
| Iupac Name | (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPDGHEJMBKOTSU-WFJWTYAKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.821 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.196 |
| Synonyms | Glycyrrhetinate, 18b-Glycyrrhetic acid, 18b-Glycyrrhetinic acid, 18b-Glycyrrhtinic acid, 3-Glycyrrhetinic acid, 3-Hydroxy-11-oxoolean-12-en-29-Oate, 3-Hydroxy-11-oxoolean-12-en-29-Oic acid, 3-Hydroxy-11-oxoolean-12-en-29-Oic acid (acd/name 4.0), 3b-Hydroxy-11-oxo-olean-12-en-30-Oate, 3b-Hydroxy-11-oxo-olean-12-en-30-Oic acid, 3b-Hydroxy-11-oxoolean-12-en-30-Oate, 3b-Hydroxy-11-oxoolean-12-en-30-Oic acid, a-Glycyrrhetinic acid, alpha-Glycyrrhetinic acid, b-Glycyrrhetic acid, beta-Glycyrrhetic acid, Biosone, Enoxolone, Glycyrrhetic acid, Glycyrrhetin, Uralenic acid, Acid, glycyrrhetinic, Dexo brand OF glycyrrhetinic acid, Po 12, Rhetinic acid, Acid, glycyrrhetic, Plantes et médecines brand OF glycyrrhetinic acid, Acid, rhetinic, Acid, uralenic, Arthrodont, Glyciram, Glycyram, Jintan, (2S,4AS,6as,6BR,10S,12as)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-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, 12, Po, Glycyrrhetinic acid |
| Compound Name | Glycyrrhetin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -6.151002800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients