| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269666
Max Phase: Preclinical
Molecular Formula: C14H22O4
Molecular Weight: 254.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC1C[C@H]2CC(C3CCCCC3)O[C@H]2O1
Standard InChI: InChI=1S/C14H22O4/c1-9(15)16-13-8-11-7-12(17-14(11)18-13)10-5-3-2-4-6-10/h10-14H,2-8H2,1H3/t11-,12?,13?,14+/m1/s1
Standard InChI Key: VURDWAJYJLFVEF-RYSNWHEDSA-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: 254.33 | Molecular Weight (Monoisotopic): 254.1518 | AlogP: 2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: 1.97 |
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):