| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OCTYL ACETATE
ID: ALA2228456
Max Phase: Preclinical
Molecular Formula: C10H20O2
Molecular Weight: 172.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC(C)=O
Standard InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
Standard InChI Key: YLYBTZIQSIBWLI-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily A member 1 1847 Activities
Associated Targets(non-human)
Meloidogyne javanica 98 Activities
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Meloidogyne incognita 862 Activities
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Bursaphelenchus xylophilus 372 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 172.27 | Molecular Weight (Monoisotopic): 172.1463 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.44 | Np Likeness Score: 0.62 |
References
| 1. Seo SM, Kim J, Kim E, Park HM, Kim YJ, Park IK.. (2010) Structure-activity relationship of aliphatic compounds for nematicidal activity against pine wood nematode (Bursaphelenchus xylophilus)., 58 (3): [PMID:20055406] [10.1021/jf902575f] |
| 2. Ntalli NG, Manconi F, Leonti M, Maxia A, Caboni P.. (2011) Aliphatic ketones from Ruta chalepensis (Rutaceae) induce paralysis on root knot nematodes., 59 (13): [PMID:21631118] [10.1021/jf2013474] |
| 3. PubChem BioAssay data set, |
| 4. Araki M, Kanda N, Iwata H, Sagae Y, Masuda K, Okuno Y.. (2020) Identification of a new class of non-electrophilic TRPA1 agonists by a structure-based virtual screening approach., 30 (11): [PMID:32249116] [10.1016/j.bmcl.2020.127142] |
Source
Source(2):