[3-Hydroxy-4,5-Bis(Hydroxymethyl)-2-(3-Methylbut-2-Enyl)Phenyl] 2,4-Dihydroxy-6-Methylbenzoate
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL2005906 | |
| PubChem: | 100450 | |
| IUPAC: | [3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate | |
| Standard InChI: | InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3 | |
| Standard InChI Key: | WTZUCTQSBSDSRG-UHFFFAOYSA-N | |
| SMILES: | OCc1c(CO)cc(c(c1O)CC=C(C)C)OC(=O)c1c(C)cc(cc1O)O | |
Molecular propeties
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| AlogP: | 2.82 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 2 | |
| Molecular Weight: | 388.15 | |
| Topological polar surface area: | 127 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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