CHEMBL2431897
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2431897 | |
| PubChem: | 5317050 | |
| IUPAC: | (1S,5R,6S,13R,21S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol | |
| Standard InChI: | InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26-,27+,29-,30+/m0/s1 | |
| Standard InChI Key: | LQRHGTVFFPMWCG-VCFSXNJSSA-N | |
| SMILES: | Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O | |
Molecular propeties
| ||
| AlogP: | 3.38 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 7 | |
| Molecular Weight: | 544.14 | |
| Topological polar surface area: | 169 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.2 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|