| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NIMBIN MW
ID: ALA2288879
Max Phase: Preclinical
Molecular Formula: C30H36O10
Molecular Weight: 556.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC
Standard InChI: InChI=1S/C30H36O10/c1-14-17(16-9-11-38-26(16)34)12-18-22(14)30(5)19(13-21(33)36-6)29(4)20(32)8-10-28(3,27(35)37-7)24(29)23(25(30)40-18)39-15(2)31/h8-10,17-19,23-25H,11-13H2,1-7H3/t17-,18-,19-,23-,24+,25-,28-,29+,30-/m1/s1
Standard InChI Key: RDRMCWCVTKDOOP-IAHBDJIOSA-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: 556.61 | Molecular Weight (Monoisotopic): 556.2308 | AlogP: 2.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.50 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.33 | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: 3.03 |
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):