3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]asiatic acid
PubChem CID: 51041096
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| Compound Synonyms | 3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]asiatic acid, CHEBI:68379, DTXSID301101658, Q27136876, 1268696-95-2, 2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(2alpha,3beta)-3-(beta-D-glucopyranosyloxy)-2,23-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose, Urs-12-en-28-oic acid, 3-(I(2)-D-glucopyranosyloxy)-2,23-dihydroxy-, 2-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl ester, (2I+/-,3I(2),4I+/-)- |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | [(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] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C48H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGCLLCJIKJBHAU-OFUNTZFBSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.973 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.514 |
| Compound Name | 3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]asiatic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 958.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 959.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.542424600000006 |
| Inchi | InChI=1S/C48H78O19/c1-20-10-13-48(43(61)67-42-38(35(58)32(55)26(18-50)64-42)65-40-36(59)33(56)30(53)22(3)62-40)15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(52)39(45(5,19-51)27(44)11-12-47(28,46)7)66-41-37(60)34(57)31(54)25(17-49)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,44+,45+,46-,47-,48+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients