ID: ALA1223838
Chembl Id: CHEMBL1223838
PubChem CID: 14009014
Max Phase: Preclinical
Molecular Formula: C21H18O8
Molecular Weight: 398.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc([C@H]2c3c(O)cc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)c(O)c1
Standard InChI: InChI=1S/C21H18O8/c22-10-2-3-12(14(25)6-10)18-19-16(27)7-11(23)8-17(19)29-21(20(18)28)9-1-4-13(24)15(26)5-9/h1-8,18,20-28H/t18-,20+,21+/m0/s1
Standard InChI Key: HHTOABNBQKDYJW-CEWLAPEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 398.37 | Molecular Weight (Monoisotopic): 398.1002 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 150.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.79 | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: 1.96 |
| 1. Dutta S, Basak A, Dasgupta S.. (2010) Synthesis and ribonuclease A inhibition activity of resorcinol and phloroglucinol derivatives of catechin and epicatechin: Importance of hydroxyl groups., 18 (17): [PMID:20692173] [10.1016/j.bmc.2010.06.077] |
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