18Alpha-Glycyrrhetinic Acid
PubChem CID: 73398
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| Compound Synonyms | 18alpha-Glycyrrhetinic acid, 1449-05-4, 18a-Glycyrrhetic acid, beta-Glycyrrhetinic acid, CCRIS 3963, 18-Isoglycyrrhetinic acid, 18a-glycyrrhetinic acid, EINECS 215-907-9, NSC 35350, BRN 2956366, b-Glycyrrhetinic acid, Isoglycyrrhetinic acid, 18 alpha-Glycyrrhetinic acid, 18-alpha-Glycyrrhetinic acid, GLYCYRRHETINIC ACID, 3-beta-Hydroxy-11-oxo-18-alpha-olean-12-en-30-oic acid, 18-alpha-Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, DTXSID20872408, (3beta,18alpha,20beta)-3-Hydroxy-11-oxoolean-12-en-29-oic acid, Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3beta,18alpha,20beta)-, (18alpha)-3beta-Hydroxy-11-oxoolean-12-en-30-oic acid, (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-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, 3-Hydroxy-11-oxo-(3beta,18alpha,20beta)-Olean-12-en-29-oic acid, 18alpha-Glycyrrhetic acid, 18, A-Glycyrrhetinic acid (Standard), b-Glycyrrhetinate, beta-Glycyrrhetinate, 18a-Glycyrrhetinate, 18alpha-Glycyrrhetinate, X6NYL2CP2E, SCHEMBL352147, CHEMBL454067, HY-N0375R, DTXCID30820056, MPDGHEJMBKOTSU-PMTKVOBESA-N, (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-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-carboxylic acid, BCP09996, HY-N0375, BDBM50611943, MFCD00064897, s6456, 18alpha-Glycyrrhetinic acid, >=95%, AKOS016036161, AKOS037515811, CS-8150, FG67268, LMPR0106150026, 18(c) paragraph sign-Glycyrrhetinic acid, ENOXOLONE IMPURITY A [EP IMPURITY], 1ST158619, S00283, EN300-7412762, NSC 35350, NSC 35350, NSC 35350, Z3235068248, 18alpha-Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo-, 3ss-Hydroxy-11-oxo-18a,20ss-olean-12-en-29-oic acid, 18alpha-Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo- (6CI,7CI,8CI), 18alpha-Olean-12-en-30-Oic acid, 3beta-hydroxy-11-oxo-(6ci,7ci,8ci), 18alpha-Glycyrrhetinic acid, 3?-Hydroxy-11-oxo-18?,20?-olean-12-en-29-oic acid, 3beta-hydroxy-11-oxo-18alpha-olean-12-en-30-oic acid (18alpha-glycyrrhetinic acid),, (2r,4as,6as,6br,8ar,12as,12br,14br)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1h-picene-2-carboxylic acid, 3beta-Hydroxy-11-oxo-18alpha,20beta-olean-12-en-29-oic acid, 18 beta-Glycyrrhetintic acid, 18A-Glycyrrhetinic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC=C[C@H]C[C@]C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))))C=O)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of licorice (Glycyrrhiza glabra) root. beta-Glycyrrhetinic acid is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5, P18031, n.a. |
| Iupac Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPDGHEJMBKOTSU-PMTKVOBESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.596 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.43 |
| Synonyms | 18 alpha-Glycyrrhetinic acid, 18-Isoglycyrrhetinic acid, 18a-Glycyrrhetic acid, 18alpha-Olean-12-en-30-oic acid, 3beta-hydroxy-11-oxo- (6CI,7CI,8CI), 3-Hydroxy-11-oxo-(3beta,18alpha,20beta)-olean-12-en-29-Oic acid, b-Glycyrrhetinic acid, beta-Glycyrrhetinic acid, Glycyrrhetinic acid, 18 alpha-, Isoglycyrrhetinic acid, Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3beta,18alpha,20beta)-, b-Glycyrrhetinate, beta-Glycyrrhetinate, Β-glycyrrhetinate, Β-glycyrrhetinic acid, 18alpha-GA, 18beta-GA, 18beta-Glycyrrhetinic acid, 18alpha-Olean-12-en-30-Oic acid, 3beta-hydroxy-11-oxo- (6ci,7ci,8ci), 18a-Glycyrrhetinate, 18a-Glycyrrhetinic acid, 18alpha-Glycyrrhetinate, 18Α-glycyrrhetinate, 18Α-glycyrrhetinic acid, 18alpha-glycyrrhetinic acid, 18α-glycyrrhetinic acid, glycyrrhetinic acid, beta |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=CC(C)=O, CO |
| Compound Name | 18Alpha-Glycyrrhetinic Acid |
| 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 |
| 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 |
| 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-/m1/s1 |
| Smiles | C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362300; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all