ID: ALA2270099
Chembl Id: CHEMBL2270099
PubChem CID: 24829257
Max Phase: Preclinical
Molecular Formula: C20H20O3
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCc1cccc2c1OC(c1ccc(O)cc1)CC2=O
Standard InChI: InChI=1S/C20H20O3/c1-13(2)6-7-15-4-3-5-17-18(22)12-19(23-20(15)17)14-8-10-16(21)11-9-14/h3-6,8-11,19,21H,7,12H2,1-2H3
Standard InChI Key: NHNFQWGJJHAUGZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 308.38 | Molecular Weight (Monoisotopic): 308.1412 | AlogP: 4.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 1.63 |
| 1. Shakil NA, Pankaj, Kumar J, Pandey RK, Saxena DB.. (2008) Nematicidal prenylated flavanones from Phyllanthus niruri., 69 (3): [PMID:17904597] [10.1016/j.phytochem.2007.08.024] |
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