Licoricesaponin J2
PubChem CID: 14891570
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| Compound Synonyms | Licoricesaponin J2, Licorice-saponin J2, Saponin J2, from licorice, 2X3XC4R8BP, 24-Hydroxy-11-deoxoglycyrrhizin, UNII-2X3XC4R8BP, 938042-18-3, beta-D-Glucopyranosiduronic acid, (3beta,4beta,20beta)-20-carboxy-23-hydroxy-30-norolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-, (2S,3S,4S,5R,6R)-6-((2R,3R,4S,5S,6S)-2-(((3S,4S,4AR,6AR,6BS,8AS,11S,12AR,14AR,14BR)-11-CARBOXY-4-(HYDROXYMETHYL)-4,6A,6B,8A,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL)OXY)-6-CARBOXY-4,5-DIHYDROXYOXAN-3-YL)OXY-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,20.BETA.)-20-CARBOXY-23-HYDROXY-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL- |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C42H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLWCVFLNZDOMEZ-WFCUWKETSA-N |
| Fcsp3 | 0.8809523809523809 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Licoricesaponin J2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.419 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 824.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 824.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.089939600000005 |
| Inchi | InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,37+,38-,39-,40+,41+,42+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all