Grandinol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL225347 | |
| PubChem: | 11043217 | |
| IUPAC: | 2,4,6-trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde | |
| Standard InChI: | InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3 | |
| Standard InChI Key: | NGJANBBWZSMYRM-UHFFFAOYSA-N | |
| SMILES: | O=Cc1c(O)c(C(=O)CC(C)C)c(c(c1O)C)O | |
Molecular propeties
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| AlogP: | 2.15 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 1 | |
| Molecular Weight: | 252.1 | |
| Topological polar surface area: | 94.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.385 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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