| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288948
Max Phase: Preclinical
Molecular Formula: C29H36O9
Molecular Weight: 528.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=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/C29H36O9/c1-7-8-9-10-24(30)38-27-18-14-21(33-3)20(32-2)13-17(18)25(26-19(27)15-37-29(26)31)16-11-22(34-4)28(36-6)23(12-16)35-5/h11-14,19,25-27H,7-10,15H2,1-6H3/t19-,25+,26-,27+/m0/s1
Standard InChI Key: JSWYQIBXGBJLJB-DWJNZRAMSA-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: 528.60 | Molecular Weight (Monoisotopic): 528.2359 | AlogP: 4.83 | #Rotatable Bonds: 11 |
| 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: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: 1.29 |
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):