Bioactive Compound Details
| BioID | bio44693 |
|---|---|
| Name | MONOXERUTIN |
| ChEMBL ID | CHEMBL3527416 |
| Molecular Formula | C29H34O17 |
| Molecular Weight | 654.57 |
| Molecular Weight (Monoisotopic) | 654.1796 |
| Type | Small molecule |
| Max Phase | Phase 2 |
| Target ID | Tar10 |
| Target Name | P2X purinoceptor 7 (P2RX7) |
| Synonyms | (.BETA.-HYDROXYETHYL)RUTOSIDE, O-|(BETA-HYDROXYETHYL)RUTOSIDE, O-|7-O-(.BETA.-HYDROXYETHYL)RUTOSIDE|MONOXERUTIN|MONOXERUTINA|MONOXERUTINE |
| Smiles | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1 |
| Inchi Key | MBHXKZDTQCSVPM-BDAFLREQSA-N |
| Molecular Species | NEUTRAL |
| Targets | 4.0 |
| Bioactivities | 15.0 |
| Np Likeness Score | 1.79 |
| Records Key | ['MONOXERUTIN', 'MONOXERUTIN', 'monoHER'] |
| Records Name | ['MONOXERUTIN', 'MONOXERUTIN', '7-mono-O-(beta-hydroxyethyl)-rutoside'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
