| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286758
Max Phase: Preclinical
Molecular Formula: C38H75O10P
Molecular Weight: 722.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
Standard InChI: InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)
Standard InChI Key: BIABMEZBCHDPBV-UHFFFAOYSA-N
Associated Targets(non-human)
Aphis gossypii 526 Activities
Molecule Features
| Natural Product: Yes | 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: 722.98 | Molecular Weight (Monoisotopic): 722.5098 | AlogP: 9.89 | #Rotatable Bonds: 38 |
| Polar Surface Area: 148.82 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.89 | CX Basic pKa: | CX LogP: 10.94 | CX LogD: 8.56 |
| Aromatic Rings: 0 | Heavy Atoms: 49 | QED Weighted: 0.03 | Np Likeness Score: 0.67 |
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):