2'',2''-Dimethyl-3'',4''-Dihydro-(2H)-Pyrano[2'',3'':3',4']-2',4-Dihydroxy-6'-Methoxychalcone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL447053 | |
| PubChem: | 21574256 | |
| IUPAC: | (E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one | |
| Standard InChI: | InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3/b9-6+ | |
| Standard InChI Key: | DCKAGTTYZUDEDQ-RMKNXTFCSA-N | |
| SMILES: | COc1cc2OC(C)(C)CCc2c(c1C(=O)/C=C/c1ccc(cc1)O)O | |
Molecular propeties
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| AlogP: | 4.11 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 354.15 | |
| Topological polar surface area: | 76 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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