Dihydrosamidin
Representations & DB's id
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| ChEBI: | CHEBI:4583 | |
|---|---|---|
| ChEMBL: | CHEMBL3039391 | |
| PubChem: | 442128 | |
| IUPAC: | [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate | |
| Standard InChI: | InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 | |
| Standard InChI Key: | ALKTVPFKDYZFGA-WOJBJXKFSA-N | |
| SMILES: | CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C | |
Molecular propeties
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| AlogP: | 3.53 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 388.15 | |
| Topological polar surface area: | 88.1 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.476 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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