| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288941
Max Phase: Preclinical
Molecular Formula: C30H30O9
Molecular Weight: 534.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)[C@H](OC(=O)c1ccccc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C30H30O9/c1-33-21-13-18-19(14-22(21)34-2)27(39-29(31)16-9-7-6-8-10-16)20-15-38-30(32)26(20)25(18)17-11-23(35-3)28(37-5)24(12-17)36-4/h6-14,20,25-27H,15H2,1-5H3/t20-,25+,26-,27-/m0/s1
Standard InChI Key: ANRHSVDZMKTBDT-JYIOINSGSA-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: 534.56 | Molecular Weight (Monoisotopic): 534.1890 | AlogP: 4.56 | #Rotatable Bonds: 8 |
| 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: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: 1.11 |
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):