| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288947
Max Phase: Preclinical
Molecular Formula: C27H32O9
Molecular Weight: 500.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)O[C@@H]1c2cc(OC)c(OC)cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21
Standard InChI: InChI=1S/C27H32O9/c1-7-8-22(28)36-25-16-12-19(31-3)18(30-2)11-15(16)23(24-17(25)13-35-27(24)29)14-9-20(32-4)26(34-6)21(10-14)33-5/h9-12,17,23-25H,7-8,13H2,1-6H3/t17-,23+,24-,25+/m0/s1
Standard InChI Key: ZSEDCKGXJIOLPV-AKEHSPCASA-N
Associated Targets(non-human)
Mythimna separata 3306 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: 500.54 | Molecular Weight (Monoisotopic): 500.2046 | AlogP: 4.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: 1.33 |
References
| 1. He S, Shao Y, Fan L, Che Z, Xu H, Zhi X, Wang J, Yao X, Qu H.. (2013) Synthesis and quantitative structure-activity relationship (QSAR) study of novel 4-acyloxypodophyllotoxin derivatives modified in the A and C rings as insecticidal agents., 61 (3): [PMID:23278333] [10.1021/jf305011n] |
Source
Source(1):