| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
3-OXOSALANNIN
ID: ALA2288875
Max Phase: Preclinical
Molecular Formula: C32H40O8
Molecular Weight: 552.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1CC(=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32
Standard InChI: InChI=1S/C32H40O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-21,23,26-28H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,23+,26-,27+,28-,30-,31+,32-/m1/s1
Standard InChI Key: VPBNAHBOBCHWHZ-BAPAGKJCSA-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: 552.66 | Molecular Weight (Monoisotopic): 552.2723 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: 3.20 |
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):