18a-Glycyrrhetinic Acid 3-O-b-D-Glucuronide
PubChem CID: 102510758
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 400870-85-1, b-D-Glucopyranosiduronic acid,(3b,18a,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl, 18a-Glycyrrhetinic Acid 3-O-b-D-Glucuronide, (3beta,18alpha,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl-beta-D-glucopyranosiduronic Acid, CHEMBL3809356 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C36H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLDYLAJAWSKPFZ-QHTHLUDZSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -4.392 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.075 |
| Compound Name | 18a-Glycyrrhetinic Acid 3-O-b-D-Glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.200771600000004 |
| Inchi | InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21+,22+,23+,24+,25-,26+,27-,29-,32-,33+,34+,35-,36-/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)(C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients