Cleomiscosin A
Representations & DB's id
| ||
| ChEBI: | CHEBI:3740 | |
|---|---|---|
| ChEMBL: | CHEMBL510091 | |
| PubChem: | 442510 | |
| IUPAC: | (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one | |
| Standard InChI: | InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 | |
| Standard InChI Key: | OCBGWPJNUZMLCA-NVXWUHKLSA-N | |
| SMILES: | OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 | |
Molecular propeties
| ||
| AlogP: | 2.39 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 4 | |
| Molecular Weight: | 386.1 | |
| Topological polar surface area: | 104 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.25 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|