| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269668
Max Phase: Preclinical
Molecular Formula: C12H20O2
Molecular Weight: 196.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1CCC(C2C[C@@H]3CCO[C@@H]3O2)CC1
Standard InChI: InChI=1S/C12H20O2/c1-2-4-9(5-3-1)11-8-10-6-7-13-12(10)14-11/h9-12H,1-8H2/t10-,11?,12+/m0/s1
Standard InChI Key: DUWPHVMXXCIVFX-ASKATJPDSA-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: 196.29 | Molecular Weight (Monoisotopic): 196.1463 | AlogP: 2.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 18.46 | 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: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: 1.35 |
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):