Methyl Galbanate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1078629 | |
| PubChem: | 7075765 | |
| IUPAC: | methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoate | |
| Standard InChI: | InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1 | |
| Standard InChI Key: | LWKZASDDSMSRFV-ADSMNUKGSA-N | |
| SMILES: | COC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C | |
Molecular propeties
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| AlogP: | 5.51 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 3 | |
| Molecular Weight: | 412.22 | |
| Topological polar surface area: | 61.8 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.52 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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