Uralsaponin T
PubChem CID: 118707637
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Uralsaponin T, ULU5RJ2785, UNII-ULU5RJ2785, 1616062-85-1, 3beta-O-(beta-D-Glucuronopyranosyl-(1->2)-beta-D-glucuronopyranosyl)-22beta-O-(alpha-L-rhamnopyranosyl)-11-oxo-olean-12-ene, beta-D-Glucopyranosiduronic acid, (3beta,22beta)-22-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11-oxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-, (2S,3S,4S,5R,6R)-6-((2R,3R,4S,5S,6S)-2-(((3S,4AR,6AR,6BS,8AR,9R,12AS,14AR,14BS)-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-14-OXO-9-((2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY-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, CHEMBL3314500, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,22.BETA.)-22-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-11-OXOOLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-, 3.BETA.-O-(.BETA.-D-GLUCURONOPYRANOSYL-(1->2)-.BETA.-D-GLUCURONOPYRANOSYL)-22.BETA.-O-(.ALPHA.-L-RHAMNOPYRANOSYL)-11-OXO-OLEAN-12-ENE |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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 |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C48H74O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDSBBERBJSPJMP-JNPZOHSNSA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -3.071 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.046 |
| Compound Name | Uralsaponin T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 955.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.392826200000005 |
| Inchi | InChI=1S/C48H74O19/c1-19-26(50)27(51)32(56)40(62-19)64-25-18-43(2,3)17-21-20-16-22(49)37-46(7)12-11-24(44(4,5)23(46)10-13-48(37,9)47(20,8)15-14-45(21,25)6)63-42-36(31(55)30(54)35(66-42)39(60)61)67-41-33(57)28(52)29(53)34(65-41)38(58)59/h16,19,21,23-37,40-42,50-57H,10-15,17-18H2,1-9H3,(H,58,59)(H,60,61)/t19-,21-,23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,40-,41-,42+,45+,46-,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CC(C[C@@H]3[C@]2(CC[C@@]4(C3=CC(=O)[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)C)C)C)(C)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients