| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269425
Max Phase: Preclinical
Molecular Formula: C19H30O5
Molecular Weight: 338.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)C(C)(C)[C@H]1CCC[C@]21CO1
Standard InChI: InChI=1S/C19H30O5/c1-12-9-16(24-14(3)21)19(11-22-13(2)20)15(17(12,4)5)7-6-8-18(19)10-23-18/h12,15-16H,6-11H2,1-5H3/t12-,15-,16+,18+,19+/m1/s1
Standard InChI Key: PZHIPRLWEBZWMY-DPFUCDOTSA-N
Associated Targets(non-human)
Spodoptera exempta 6 Activities
Spodoptera frugiperda 784 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 338.44 | Molecular Weight (Monoisotopic): 338.2093 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 2.92 |
References
| 1. klein Gebbinck EA, Stork GA, Jansen BJ, de Groot A. (1999) Synthesis and insect antifeedant activity of 2-substituted 2,3-dihydrofuran-3-ols and butenolides (Part II), 55 (36): [10.1016/S0040-4020(99)00612-2] |
Source
Source(1):