ID: ALA2235242
Chembl Id: CHEMBL2235242
PubChem CID: 76329680
Max Phase: Preclinical
Molecular Formula: C19H18O6
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(OC(C)C)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
Standard InChI: InChI=1S/C19H18O6/c1-10(2)24-16-9-14(22)17-13(21)8-15(25-19(17)18(16)23-3)11-4-6-12(20)7-5-11/h4-10,20,22H,1-3H3
Standard InChI Key: OBNGERGWZDHLKG-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: 342.35 | Molecular Weight (Monoisotopic): 342.1103 | AlogP: 3.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.82 | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 1.08 |
| 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] |
Source(1):
