ID: ALA2235240
Chembl Id: CHEMBL2235240
PubChem CID: 76311606
Max Phase: Preclinical
Molecular Formula: C20H20O6
Molecular Weight: 356.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(OC(C)C)c(OC)c3o2)cc1
Standard InChI: InChI=1S/C20H20O6/c1-11(2)25-17-10-15(22)18-14(21)9-16(26-20(18)19(17)24-4)12-5-7-13(23-3)8-6-12/h5-11,22H,1-4H3
Standard InChI Key: JNFKJALDRFBSPH-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: 356.37 | Molecular Weight (Monoisotopic): 356.1260 | AlogP: 3.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.87 | CX Basic pKa: ┄ | CX LogP: 3.61 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: 0.84 |
| 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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