| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2268846
Max Phase: Preclinical
Molecular Formula: C17H32O4
Molecular Weight: 300.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(CC)C(=O)OCC(C)OC(=O)C(CC)CCC
Standard InChI: InChI=1S/C17H32O4/c1-6-10-14(8-3)16(18)20-12-13(5)21-17(19)15(9-4)11-7-2/h13-15H,6-12H2,1-5H3
Standard InChI Key: FBTKWFMVXZKHQU-UHFFFAOYSA-N
Associated Targets(non-human)
Helicoverpa armigera 708 Activities
Spodoptera litura 1708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 300.44 | Molecular Weight (Monoisotopic): 300.2301 | AlogP: 4.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 52.60 | Molecular Species: | 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: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: 0.07 |
References
| 1. Koul O, Singh G, Rajwinder Singh, Middha A, Walia S, Shukla P, Kaul VK.. (2012) Biorational glycol diesters as dietary toxins versus bioefficacy of sucrose octanoate against lepidopteran larvae, 40 [10.1016/j.indcrop.2012.03.010] |
Source
Source(1):