[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-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-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3634636 | |
| PubChem: | 122196265 | |
| IUPAC: | [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-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-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate | |
| Standard InChI: | InChI=1S/C38H64O10/c1-20(2)11-10-14-38(9,45)22-12-16-36(7)28(22)23(40)17-26-35(6)15-13-27(41)34(4,5)32(35)24(18-37(26,36)8)47-33-31(44)30(43)29(42)25(48-33)19-46-21(3)39/h11,22-33,40-45H,10,12-19H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32-,33+,35+,36+,37+,38-/m0/s1 | |
| Standard InChI Key: | SMHMKYWUENKQRV-VXJKQVLXSA-N | |
| SMILES: | CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 3.87 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 5 | |
| Molecular Weight: | 680.45 | |
| Topological polar surface area: | 166 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.921 | |
| Number of carbons: | 38 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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