| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2253378
Max Phase: Preclinical
Molecular Formula: C17H22O3
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C=C[C@H]2[C@H](C(=O)OC)C2(C)C)cc1
Standard InChI: InChI=1S/C17H22O3/c1-5-20-13-9-6-12(7-10-13)8-11-14-15(16(18)19-4)17(14,2)3/h6-11,14-15H,5H2,1-4H3/t14-,15+/m0/s1
Standard InChI Key: PWHZWLJVVRJCCN-LSDHHAIUSA-N
Associated Targets(non-human)
Periplaneta americana 513 Activities
Ascia monuste 100 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sitophilus zeamais 188 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Acanthoscelides obtectus 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 274.36 | Molecular Weight (Monoisotopic): 274.1569 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 0.54 |
References
| 1. de Alvarenga ES, Carneiro VM, Resende GC, Picanço MC, Farias Ede S, Lopes MC.. (2012) Synthesis and insecticidal activity of an oxabicyclolactone and novel pyrethroids., 17 (12): [PMID:23183889] [10.3390/molecules171213989] |
Source
Source(1):