ID: ALA2235249
Chembl Id: CHEMBL2235249
PubChem CID: 76326086
Max Phase: Preclinical
Molecular Formula: C20H20O8
Molecular Weight: 388.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(OC)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1
Standard InChI: InChI=1S/C20H20O8/c1-23-11-7-6-8-12(24-2)15(11)13-9-10(21)14-16(22)18(25-3)20(27-5)19(26-4)17(14)28-13/h6-9,22H,1-5H3
Standard InChI Key: FFSJMCTUMIHWJW-UHFFFAOYSA-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: 388.37 | Molecular Weight (Monoisotopic): 388.1158 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.46 | CX Basic pKa: ┄ | CX LogP: 2.53 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: 1.22 |
| 1. Phosrithong N, Samee W, Ungwitayatorn J. (2012) 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors, 21 (5): [10.1007/s00044-011-9570-z] |
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