| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269669
Max Phase: Preclinical
Molecular Formula: C12H20O3
Molecular Weight: 212.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1C[C@H]2CC(C3CCCCC3)O[C@H]2O1
Standard InChI: InChI=1S/C12H20O3/c13-11-7-9-6-10(14-12(9)15-11)8-4-2-1-3-5-8/h8-13H,1-7H2/t9-,10?,11?,12+/m1/s1
Standard InChI Key: BTOOMMSARUJSAL-YYJSSNLHSA-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: 2.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: 2.18 |
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):