Nigrasin I
Representations & DB's id
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| ChEBI: | CHEBI:68020 | |
|---|---|---|
| ChEMBL: | CHEMBL1773619 | |
| PubChem: | 52951053 | |
| IUPAC: | 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromen-4-one | |
| Standard InChI: | InChI=1S/C25H26O6/c1-6-25(4,5)21-19(29)12-18(28)20-22(30)16(9-7-13(2)3)23(31-24(20)21)15-10-8-14(26)11-17(15)27/h6-8,10-12,26-29H,1,9H2,2-5H3 | |
| Standard InChI Key: | HNGMUJGQCGQWFH-UHFFFAOYSA-N | |
| SMILES: | C=CC(c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)(C)C | |
Molecular propeties
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| AlogP: | 5.25 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 4 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 3 | |
| Molecular Weight: | 422.17 | |
| Topological polar surface area: | 107 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.24 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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