8A-Epixanthatin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2380788 | |
| PubChem: | 11694445 | |
| IUPAC: | (3aR,7S,8aR)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one | |
| Standard InChI: | InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14+/m0/s1 | |
| Standard InChI Key: | RBRPTFMVULVGIC-MDKNCZOUSA-N | |
| SMILES: | CC(=O)/C=C/C1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C | |
Molecular propeties
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| AlogP: | 2.59 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 2 | |
| Molecular Weight: | 246.13 | |
| Topological polar surface area: | 43.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.467 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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