10-Formyl-3,9-Dihydroxy-1,4,7-Trimethyl-6-Oxobenzo[B][1,4]Benzodioxepine-2-Carboxylic Acid
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL366410 | |
| PubChem: | 5315245 | |
| IUPAC: | 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid | |
| Standard InChI: | InChI=1S/C18H14O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4-5,20-21H,1-3H3,(H,22,23) | |
| Standard InChI Key: | FOKAHYDSEWGOHN-UHFFFAOYSA-N | |
| SMILES: | O=Cc1c(O)cc(c2c1Oc1c(C)c(C(=O)O)c(c(c1OC2=O)C)O)C | |
Molecular propeties
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| AlogP: | 2.86 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 358.07 | |
| Topological polar surface area: | 130 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.167 | |
| Number of carbons: | 18 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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