| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269655
Max Phase: Preclinical
Molecular Formula: C13H22O4
Molecular Weight: 242.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1C[C@]2(O)C[C@@H](C3CCCCC3)O[C@@H]2O1
Standard InChI: InChI=1S/C13H22O4/c1-15-11-8-13(14)7-10(16-12(13)17-11)9-5-3-2-4-6-9/h9-12,14H,2-8H2,1H3/t10-,11?,12+,13+/m0/s1
Standard InChI Key: LKBUDNJZJUQKLZ-FUODJGDSSA-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: 242.31 | Molecular Weight (Monoisotopic): 242.1518 | AlogP: 1.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: 1.76 |
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):