(+)-Rutamarin
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3577084 | |
| PubChem: | 442148 | |
| IUPAC: | 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate | |
| Standard InChI: | InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1 | |
| Standard InChI Key: | AWMHMGFGCLBSAY-SFHVURJKSA-N | |
| SMILES: | C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C | |
Molecular propeties
| ||
| AlogP: | 3.9 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 356.16 | |
| Topological polar surface area: | 61.8 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.429 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|