| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NIMBIN PP
ID: ALA2288878
Max Phase: Preclinical
Molecular Formula: C30H36O11
Molecular Weight: 572.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)OC4O)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/C30H36O11/c1-13-15(16-11-21(34)41-26(16)35)10-17-22(13)30(5)18(12-20(33)37-6)29(4)19(32)8-9-28(3,27(36)38-7)24(29)23(25(30)40-17)39-14(2)31/h8-9,11,15,17-18,23-26,35H,10,12H2,1-7H3/t15-,17-,18-,23-,24+,25-,26?,28-,29+,30-/m1/s1
Standard InChI Key: RSSKARHIVJZRLS-QVACKMKXSA-N
Associated Targets(non-human)
Spodoptera litura 1708 Activities
Molecule Features
| Natural Product: Yes | 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: 572.61 | Molecular Weight (Monoisotopic): 572.2258 | AlogP: 1.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 151.73 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.76 | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.12 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: 3.08 |
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):