ID: ALA2235250
Chembl Id: CHEMBL2235250
PubChem CID: 5321205
Max Phase: Preclinical
Molecular Formula: C16H12O6
Molecular Weight: 300.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3O)oc12
Standard InChI: InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-7,17-18,20H,1H3
Standard InChI Key: XCBMYKIKEHGYAR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 300.27 | Molecular Weight (Monoisotopic): 300.0634 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.07 | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: 1.48 |
| 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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