| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2253382
Max Phase: Preclinical
Molecular Formula: C16H20O3
Molecular Weight: 260.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1[C@H](C=Cc2ccccc2OC)C1(C)C
Standard InChI: InChI=1S/C16H20O3/c1-16(2)12(14(16)15(17)19-4)10-9-11-7-5-6-8-13(11)18-3/h5-10,12,14H,1-4H3/t12-,14+/m0/s1
Standard InChI Key: VSFONGHYFQJGOD-GXTWGEPZSA-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
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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: 260.33 | Molecular Weight (Monoisotopic): 260.1412 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| 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: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.74 |
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):