Uralsaponin S
PubChem CID: 118707636
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| Compound Synonyms | Uralsaponin S, C9HP2S2FTV, UNII-C9HP2S2FTV, 1616062-84-0, beta-D-Glucopyranosiduronic acid, (3beta,20beta,21alpha)-20-carboxy-21-hydroxy-11-oxo-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-o-beta-D-glucopyranosyl-(1->2)-, 3beta-O-(alpha-Lrhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucuronopyranosyl)-21alpha-hydroxy-11-oxo-olean-12-en-30-oic acid, CHEMBL3314499, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.,21.ALPHA.)-20-CARBOXY-21-HYDROXY-11-OXO-30-NOROLEAN-12-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-, 3.BETA.-O-(.ALPHA.-LRHAMNOPYRANOSYL-(1->2)-.BETA.-D-GLUCOPYRANOSYL-(1->2)-.BETA.-D-GLUCURONOPYRANOSYL)-21.ALPHA.-HYDROXY-11-OXO-OLEAN-12-EN-30-OIC ACID |
|---|---|
| Topological Polar Surface Area | 329.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,10R,11R,12aR,14aR,14bS)-11-carboxy-10-hydroxy-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]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C48H74O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLASAGYILRZOSA-LKPFLFONSA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -3.326 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.827 |
| Compound Name | Uralsaponin S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 970.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 970.477 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 971.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.802320000000003 |
| Inchi | InChI=1S/C48H74O20/c1-19-27(52)29(54)33(58)39(63-19)67-35-30(55)28(53)23(18-49)64-40(35)68-36-32(57)31(56)34(38(59)60)66-41(36)65-26-10-11-45(5)24(43(26,2)3)9-12-48(8)37(45)22(50)15-20-21-16-46(6,42(61)62)25(51)17-44(21,4)13-14-47(20,48)7/h15,19,21,23-37,39-41,49,51-58H,9-14,16-18H2,1-8H3,(H,59,60)(H,61,62)/t19-,21-,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7C[C@@]([C@@H](C8)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)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