alpha-Glycyrrhizin
PubChem CID: 158471
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| Compound Synonyms | alpha-Glycyrrhizin, 83896-44-0, 18alpha-Glycylrrhizin, Isoglycyrrhizinic acid, 18, A-Glycyrrhizic acid, (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 80ARS2076G, 18-alpha-Glycyrrhizin, 18-alpha-Glycyrrhizic acid, 18-alpha-Glycyrrhizinic acid, 18I+/--Glycyrrhizic acid, .ALPHA.-GLYCYRRHIZIN, alpha-D-Glucopyranosiduronic acid, (3-beta,18-alpha,20-beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, UNII-80ARS2076G, 18.ALPHA.-GLYCYRRHIZIN, CHEMBL4280362, SCHEMBL25999388, HY-N6911A, 18alpha,20beta-Glycyrrhizic acid, DTXSID401314947, 18.ALPHA.-GLYCYRRHIZINIC ACID, alpha-D-Glucopyranosiduronic acid, (3beta,18alpha,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, CS-0909600, (3.BETA.,18.ALPHA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.ALPHA.-D-GLUCOPYRANOSIDURONIC ACID, .ALPHA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,18.ALPHA.,20.BETA.)-20-CARBOXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H][C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H62O16 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 |
| Inchi Key | LPLVUJXQOOQHMX-IOHDZAKGSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 18 alpha-glycyrrhizin, 18-alpha-glycyrrhizin, 18-alpha-glycyrrhizinic-acid, alpha-glycyrrhizin, glycyrrhizinic acid, 18-alpha |
| Functional Groups | CC(=O)O, CC(C)=CC(C)=O, CO, CO[C@H](C)OC |
| Compound Name | alpha-Glycyrrhizin |
| Exact Mass | 822.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 822.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,34+,35+,38-,39+,40+,41-,42-/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@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279