| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269661
Max Phase: Preclinical
Molecular Formula: C12H20O3
Molecular Weight: 212.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC1C[C@H]2CC(=O)O[C@H]2O1
Standard InChI: InChI=1S/C12H20O3/c1-2-3-4-5-6-10-7-9-8-11(13)15-12(9)14-10/h9-10,12H,2-8H2,1H3/t9-,10?,12+/m0/s1
Standard InChI Key: JCLHTYWURHGXCK-VXFCFVAISA-N
Associated Targets(non-human)
Pieris brassicae 110 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: 212.29 | Molecular Weight (Monoisotopic): 212.1412 | AlogP: 2.63 | #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: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 2.06 |
References
| 1. klein Gebbinck EA, Bouwman CT, Bourgois M, Jansen BJ, de Groot A. (1999) Synthesis and insect antifeedant activity of C-2 and C-5 substituted perhydrofurofurans and 3a-hydroxy-perhydrofurofurans (Part I), 55 (36): [10.1016/S0040-4020(99)00613-4] |
Source
Source(1):