3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]maslinic acid
PubChem CID: 51040901
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| Compound Synonyms | CHEBI:68377, 3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]maslinic acid, CHEMBL1689553, DTXSID101102636, Q27136874, 1268696-94-1, 2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(2alpha,3beta)-3-(beta-D-glucopyranosyloxy)-2-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose, Olean-12-en-28-oic acid, 3-(I(2)-D-glucopyranosyloxy)-2-hydroxy-, 2-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl ester, (2I+/-,3I(2))- |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| 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] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C48H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKQKYNWOONQHQK-DVSNLDMXSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]maslinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.366030800000003 |
| Inchi | InChI=1S/C48H78O18/c1-21-29(52)32(55)35(58)39(61-21)64-37-34(57)31(54)26(20-50)63-41(37)66-42(60)48-15-13-43(2,3)17-23(48)22-9-10-28-45(6)18-24(51)38(65-40-36(59)33(56)30(53)25(19-49)62-40)44(4,5)27(45)11-12-47(28,8)46(22,7)14-16-48/h9,21,23-41,49-59H,10-20H2,1-8H3/t21-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@H]([C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients