(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-Hydroxy-17-[(2E,5S)-5-hydroxy-6-methylhepta-2,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3634635 | |
| PubChem: | 122196264 | |
| IUPAC: | (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-Hydroxy-17-[(2E,5S)-5-hydroxy-6-methylhepta-2,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C36H60O8/c1-19(2)22(38)10-9-20(3)21-11-15-36(8)28(21)23(39)17-26-34(6)14-13-27(33(4,5)25(34)12-16-35(26,36)7)44-32-31(42)30(41)29(40)24(18-37)43-32/h9,21-32,37-42H,1,10-18H2,2-8H3/b20-9+/t21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 | |
| Standard InChI Key: | YMMNRYLXTXERPB-QZIIJZFNSA-N | |
| SMILES: | OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/C[C@@H](C(=C)C)O)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 4.1 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 5 | |
| Molecular Weight: | 620.43 | |
| Topological polar surface area: | 140 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.889 | |
| Number of carbons: | 36 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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