[(2R,4R,4Ar,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2-formyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-4-yl] acetate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3314505 | |
| PubChem: | 118707639 | |
| IUPAC: | [(2R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2-formyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-4-yl] acetate | |
| Standard InChI: | InChI=1S/C32H48O5/c1-19(34)37-25-17-28(4,18-33)16-21-20-15-22(35)26-30(6)11-10-24(36)27(2,3)23(30)9-12-32(26,8)31(20,7)14-13-29(21,25)5/h15,18,21,23-26,36H,9-14,16-17H2,1-8H3/t21-,23-,24-,25+,26+,28+,29+,30-,31+,32+/m0/s1 | |
| Standard InChI Key: | UENSMJVQEAFMKY-YEIPECPNSA-N | |
| SMILES: | O=C[C@@]1(C)C[C@@H](OC(=O)C)[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C | |
Molecular propeties
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| AlogP: | 6.07 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 512.35 | |
| Topological polar surface area: | 80.7 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.844 | |
| Number of carbons: | 32 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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