Aristolone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL512374 | |
| PubChem: | 165536 | |
| IUPAC: | (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one | |
| Standard InChI: | InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1 | |
| Standard InChI Key: | UGVIZCBJCSXBCJ-JWFUOXDNSA-N | |
| SMILES: | O=C1C=C2CCC[C@H]([C@@]2([C@H]2[C@@H]1C2(C)C)C)C | |
Molecular propeties
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| AlogP: | 3.59 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 3 | |
| Molecular Weight: | 218.17 | |
| Topological polar surface area: | 17.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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