| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286757
Max Phase: Preclinical
Molecular Formula: C40H76NO8P
Molecular Weight: 730.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Standard InChI: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h11,13,17,19,38H,6-10,12,14-16,18,20-37H2,1-5H3/b13-11-,19-17-
Standard InChI Key: PGWJECFIJFGQBZ-OHNCOSGTSA-N
Associated Targets(non-human)
Aphis gossypii 526 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: 730.02 | Molecular Weight (Monoisotopic): 729.5309 | AlogP: 10.16 | #Rotatable Bonds: 36 |
| Polar Surface Area: 111.19 | Molecular Species: ACID | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.86 | CX Basic pKa: | CX LogP: 7.39 | CX LogD: 9.41 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.02 | Np Likeness Score: 0.83 |
References
| 1. Dang QuangLe, Lee GeeYoung, Choi YongHo, Choi GyungJa, Jang KyoungSoo, Park MyungSoo, Soh HoSeob, Han YoungHee, Lim ChiHwan, Kim Jin-Cheol.. (2010) Insecticidal activities of crude extracts and phospholipids from Chenopodium ficifolium against melon and cotton aphid, Aphis gossypii, 29 (10): [10.1016/j.cropro.2010.06.009] |
Source
Source(1):