Carabrone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1644102 | |
| PubChem: | 53319263 | |
| IUPAC: | (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one | |
| Standard InChI: | InChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1 | |
| Standard InChI Key: | UUCCDEBLQHHCHQ-XYTFPVCRSA-N | |
| SMILES: | CC(=O)CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C | |
Molecular propeties
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| AlogP: | 2.89 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 3 | |
| Molecular Weight: | 262.16 | |
| Topological polar surface area: | 43.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 16 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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