Justicidin A
Representations & DB's id
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| ChEBI: | CHEBI:6093 | |
|---|---|---|
| ChEMBL: | CHEMBL508532 | |
| PubChem: | 159982 | |
| IUPAC: | 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one | |
| Standard InChI: | InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 | |
| Standard InChI Key: | ANFSXHKDCKWWDB-UHFFFAOYSA-N | |
| SMILES: | COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC | |
Molecular propeties
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| AlogP: | 3.93 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 5 | |
| Molecular Weight: | 394.11 | |
| Topological polar surface area: | 72.4 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.227 | |
| Number of carbons: | 22 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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