| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA257331
Max Phase: Preclinical
Molecular Formula: C13H24O2
Molecular Weight: 212.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)OC1CC(C)CCC1C(C)C
Standard InChI: InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3
Standard InChI Key: PELLUIPPBKHUAB-UHFFFAOYSA-N
Associated Targets(non-human)
Culex pipiens 191 Activities
Lipaphis erysimi 85 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 212.33 | Molecular Weight (Monoisotopic): 212.1776 | AlogP: 3.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: | 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: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.67 | Np Likeness Score: 1.16 |
References
| 1. Wang Z, Song J, Chen J, Song Z, Shang S, Jiang Z, Han Z.. (2008) QSAR study of mosquito repellents from terpenoid with a six-member-ring., 18 (9): [PMID:18424131] [10.1016/j.bmcl.2008.03.091] |
| 2. Wang Z, Song J, Han Z, Jiang Z, Zheng W, Chen J, Song Z, Shang S.. (2008) Quantitative structure-activity relationship of terpenoid aphid antifeedants., 56 (23): [PMID:18991452] [10.1021/jf802324v] |
Source
Source(1):