| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2228863
Max Phase: Preclinical
Molecular Formula: C13H22O3
Molecular Weight: 226.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)OC1CC(C(C)(C)O)CC=C1C
Standard InChI: InChI=1S/C13H22O3/c1-5-12(14)16-11-8-10(13(3,4)15)7-6-9(11)2/h6,10-11,15H,5,7-8H2,1-4H3
Standard InChI Key: YQEAWEYFIQRUQU-UHFFFAOYSA-N
Associated Targets(non-human)
Lipaphis erysimi 85 Activities
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: 226.32 | Molecular Weight (Monoisotopic): 226.1569 | AlogP: 2.44 | #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: | CX Basic pKa: | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.59 | Np Likeness Score: 2.10 |
References
| 1. 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):