Neojusticin A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL455369 | |
| PubChem: | 5318737 | |
| IUPAC: | 9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one | |
| Standard InChI: | InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 | |
| Standard InChI Key: | WOELDRZIQLRDQB-UHFFFAOYSA-N | |
| SMILES: | COc1c2C(=O)OCc2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 | |
Molecular propeties
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| AlogP: | 3.64 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 6 | |
| Molecular Weight: | 378.07 | |
| Topological polar surface area: | 72.4 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.19 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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