10'r-Acetoxy-11'-Hydroxyumbelliprenin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1079039 | |
| PubChem: | 46882952 | |
| IUPAC: | [(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxydodeca-6,10-dien-3-yl] hydrogen carbonate | |
| Standard InChI: | InChI=1S/C25H32O7/c1-17(8-12-22(25(3,4)29)32-24(27)28)6-5-7-18(2)14-15-30-20-11-9-19-10-13-23(26)31-21(19)16-20/h6,9-11,13-14,16,22,29H,5,7-8,12,15H2,1-4H3,(H,27,28)/b17-6+,18-14+/t22-/m1/s1 | |
| Standard InChI Key: | UVQBYRWBSPMKKU-PKAURPTQSA-N | |
| SMILES: | OC(=O)O[C@@H](C(O)(C)C)CC/C(=C/CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)/C | |
Molecular propeties
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| AlogP: | 5.46 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 11 | |
| Number of rings: | 2 | |
| Molecular Weight: | 444.21 | |
| Topological polar surface area: | 102 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.44 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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