| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288953
Max Phase: Preclinical
Molecular Formula: C43H40O9
Molecular Weight: 700.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H](OC(=O)Cc3ccccc3)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC
Standard InChI: InChI=1S/C43H40O9/c1-46-36-20-30(21-37(47-2)42(36)48-3)39-31-22-34(49-24-28-15-9-5-10-16-28)35(50-25-29-17-11-6-12-18-29)23-32(31)41(33-26-51-43(45)40(33)39)52-38(44)19-27-13-7-4-8-14-27/h4-18,20-23,33,39-41H,19,24-26H2,1-3H3/t33-,39+,40-,41+/m0/s1
Standard InChI Key: GOSITYZRULMUHJ-UWHWWSQDSA-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: 700.78 | Molecular Weight (Monoisotopic): 700.2672 | AlogP: 7.63 | #Rotatable Bonds: 13 |
| Polar Surface Area: 98.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.41 | CX LogD: 7.41 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: 0.75 |
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):