| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288949
Max Phase: Preclinical
Molecular Formula: C31H32O9
Molecular Weight: 548.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)[C@@H](OC(=O)Cc1ccccc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C31H32O9/c1-34-22-14-19-20(15-23(22)35-2)29(40-26(32)11-17-9-7-6-8-10-17)21-16-39-31(33)28(21)27(19)18-12-24(36-3)30(38-5)25(13-18)37-4/h6-10,12-15,21,27-29H,11,16H2,1-5H3/t21-,27+,28-,29+/m0/s1
Standard InChI Key: MNNWQAHBHHWJQT-MHTDFPPDSA-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: 548.59 | Molecular Weight (Monoisotopic): 548.2046 | AlogP: 4.49 | #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: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.36 | Np Likeness Score: 1.05 |
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):