4-Hydroxypanduratin A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL210882 | |
| PubChem: | 636530 | |
| IUPAC: | [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone | |
| Standard InChI: | InChI=1S/C25H28O4/c1-15(2)9-11-19-16(3)10-12-20(17-7-5-4-6-8-17)23(19)25(29)24-21(27)13-18(26)14-22(24)28/h4-10,13-14,19-20,23,26-28H,11-12H2,1-3H3/t19-,20+,23-/m1/s1 | |
| Standard InChI Key: | AYPOOQWQTQIRFW-ZRCGQRJVSA-N | |
| SMILES: | CC(=CC[C@@H]1C(=CC[C@H]([C@@H]1C(=O)c1c(O)cc(cc1O)O)c1ccccc1)C)C | |
Molecular propeties
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| AlogP: | 5.71 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 3 | |
| Molecular Weight: | 392.2 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.32 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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