2-Oxoalantolactone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2380793 | |
| PubChem: | 73356469 | |
| IUPAC: | (3aR,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione | |
| Standard InChI: | InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1 | |
| Standard InChI Key: | DSTJGYCTYZXZNH-DGFVYPATSA-N | |
| SMILES: | O=C1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C | |
Molecular propeties
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| AlogP: | 2.42 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 3 | |
| Molecular Weight: | 246.13 | |
| Topological polar surface area: | 43.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.6 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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