Oblonganoside K
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2253399 | |
| PubChem: | 76311972 | |
| IUPAC: | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,38+,39-,40-,41+/m1/s1 | |
| Standard InChI Key: | SLQHZBXUSQZYTB-UFKAPOGOSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3[C@@H](C(CC2)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 1.93 | |
|---|---|---|
| Hydrogen bonds acceptors: | 13 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 7 | |
| Molecular Weight: | 766.45 | |
| Topological polar surface area: | 216 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.927 | |
| Number of carbons: | 41 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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