| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AZADIRADIONE PP
ID: ALA2288868
Max Phase: Preclinical
Molecular Formula: C28H34O7
Molecular Weight: 482.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3C3=CC(O)OC3=O)[C@@]21C
Standard InChI: InChI=1S/C28H34O7/c1-14(29)34-21-13-18-25(2,3)20(31)8-10-26(18,4)17-7-9-27(5)19(28(17,21)6)12-16(30)23(27)15-11-22(32)35-24(15)33/h8,10-12,17-18,21-23,32H,7,9,13H2,1-6H3/t17-,18+,21-,22?,23-,26-,27-,28-/m1/s1
Standard InChI Key: FIPSZVQMVLODME-WWYKWOEESA-N
Associated Targets(non-human)
Spodoptera litura 1708 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: 482.57 | Molecular Weight (Monoisotopic): 482.2305 | AlogP: 3.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: 3.52 |
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):