| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524075
Max Phase: Preclinical
Molecular Formula: C25H28O8
Molecular Weight: 456.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2C=C[C@H]3[C@@H](C4=CCOC4=O)OC(=O)C[C@@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@@H]12
Standard InChI: InChI=1S/C25H28O8/c1-12-13-5-6-15-22(14-7-8-31-23(14)29)32-20(28)11-25(12,15)33-17-10-18(26)24(2,3)16(21(13)17)9-19(27)30-4/h5-7,13,15-17,21-22H,1,8-11H2,2-4H3/t13-,15-,16+,17-,21-,22+,25+/m0/s1
Standard InChI Key: TWLWWRUZVFAXLO-UZDCRIFGSA-N
Associated Targets(non-human)
Spodoptera litura 1708 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 456.49 | Molecular Weight (Monoisotopic): 456.1784 | AlogP: 2.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 2.27 |
References
| 1. Suresh G, Gopalakrishnan G, Wesley SD, Pradeep Singh ND, Malathi R, Rajan SS.. (2002) Insect antifeedant activity of tetranortriterpenoids from the Rutales. A perusal of structural relations., 50 (16): [PMID:12137465] [10.1021/jf025534t] |
Source
Source(1):