Methyl 10-Formyl-3,9-Dihydroxy-1,4,7-Trimethyl-6-Oxobenzo[B][1,4]Benzodioxepine-2-Carboxylate
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL177021 | |
| PubChem: | 5379546 | |
| IUPAC: | methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate | |
| Standard InChI: | InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3 | |
| Standard InChI Key: | HTAATVDZOHXHBE-UHFFFAOYSA-N | |
| SMILES: | COC(=O)c1c(C)c2Oc3c(C(=O)Oc2c(c1O)C)c(C)cc(c3C=O)O | |
Molecular propeties
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| AlogP: | 2.95 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 372.08 | |
| Topological polar surface area: | 119 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.211 | |
| Number of carbons: | 19 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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