ID: ALA2286766
Chembl Id: CHEMBL2286766
PubChem CID: 74323709
Max Phase: Preclinical
Molecular Formula: C23H22O6
Molecular Weight: 394.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC(C1COc2ccc3c(=O)cc(-c4ccccc4)oc3c21)C(C)(C)O
Standard InChI: InChI=1S/C23H22O6/c1-13(24)28-22(23(2,3)26)16-12-27-18-10-9-15-17(25)11-19(29-21(15)20(16)18)14-7-5-4-6-8-14/h4-11,16,22,26H,12H2,1-3H3
Standard InChI Key: GSYOWSCKAJPSBU-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 394.42 | Molecular Weight (Monoisotopic): 394.1416 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: 1.33 |
| 1. Ammar MI, Nenaah GE, Mohamed AHH.. (2013) Antifungal activity of prenylated flavonoids isolated from Tephrosia apollinea L. against four phytopathogenic fungi, 49 [10.1016/j.cropro.2013.02.012] |
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