| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269658
Max Phase: Preclinical
Molecular Formula: C12H18O3
Molecular Weight: 210.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@]12C=CO[C@H]1O[C@H](C1CCCCC1)C2
Standard InChI: InChI=1S/C12H18O3/c13-12-6-7-14-11(12)15-10(8-12)9-4-2-1-3-5-9/h6-7,9-11,13H,1-5,8H2/t10-,11-,12-/m0/s1
Standard InChI Key: KSCITUZHKFKSSW-SRVKXCTJSA-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: 210.27 | Molecular Weight (Monoisotopic): 210.1256 | AlogP: 1.96 | #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: 12.49 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: 2.40 |
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):