ID: ALA2286768
Max Phase: Preclinical
Molecular Formula: C24H20O7
Molecular Weight: 420.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@@]12COc1ccc3c(=O)cc(-c4ccccc4)oc3c12
Standard InChI: InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24-/m1/s1
Standard InChI Key: QSNBHLXYLHVCLT-ZJSXRUAMSA-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: 420.42 | Molecular Weight (Monoisotopic): 420.1209 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: 1.23 |
| 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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