Licoricesaponin C2
PubChem CID: 101589043
Connections displayed (default: 10).
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| Compound Synonyms | Licoricesaponin C2, LICORICE-SAPONIN C2, 11-DEOXO-11,13-GLYCYRRHIZINDIENE, 3VCU7FL2GT, Saponin C2, from licorice, beta-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-beta-D-glucopyranuronosyl-, CHEMBL3809022, DTXSID701315863, AKOS040752569, (3.BETA.,20.BETA.)-20-CARBOXY-30-NOROLEANA-11,13(18)-DIEN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3beta,20beta)-20-CARBOXY-30-NOROLEANA-11,13(18)-DIEN-3-YL 2-O-beta-D-GLUCOPYRANURONOSYL-beta-D-GLUCOPYRANOSIDURONIC ACID, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.)-20-CARBOXY-30-NOROLEANA-11,13(18)-DIEN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL- |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C42H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPDHECQXVOACTR-MOBXHYNLSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.151 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.732 |
| Compound Name | Licoricesaponin C2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 806.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 806.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 806.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.190846599999999 |
| Inchi | InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 |
| Smiles | C[C@]12CC[C@](CC1=C3C=C[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 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients