2-Butanoyl-4-[(3-Butanoyl-2,4,6-Trihydroxy-5-Methylphenyl)Methyl]-3,5-Dihydroxy-6,6-Dimethylcyclohexa-2,4-Dien-1-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL291819 | |
| PubChem: | 8237 | |
| IUPAC: | 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one | |
| Standard InChI: | InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3 | |
| Standard InChI Key: | NHVQLOCTXSMKIX-UHFFFAOYSA-N | |
| SMILES: | CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)O | |
Molecular propeties
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| AlogP: | 4.24 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 2 | |
| Molecular Weight: | 446.19 | |
| Topological polar surface area: | 152 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.542 | |
| Number of carbons: | 24 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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