[(3R,3aR,5aS,6R,9aR,9bS)-3-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL250077 | |
| PubChem: | 44445436 | |
| IUPAC: | [(3R,3aR,5aS,6R,9aR,9bS)-3-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-6-yl] (E)-2-methylbut-2-enoate | |
| Standard InChI: | InChI=1S/C20H26O5/c1-6-11(2)17(21)24-14-8-7-12(3)15-16-13(9-10-19(14,15)4)20(5,23)18(22)25-16/h6-8,13-16,23H,3,9-10H2,1-2,4-5H3/b11-6+/t13-,14-,15+,16-,19-,20-/m1/s1 | |
| Standard InChI Key: | OBOBZPIEGNNVAR-GQOPTAQWSA-N | |
| SMILES: | C/C=C(/C(=O)O[C@@H]1C=CC(=C)[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2OC(=O)[C@]1(C)O)C | |
Molecular propeties
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| AlogP: | 2.7 | |
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| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 346.18 | |
| Topological polar surface area: | 72.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.6 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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