ID: ALA2269074
Max Phase: Preclinical
Molecular Formula: C38H50O15
Molecular Weight: 746.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](C(=O)O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132
Standard InChI: InChI=1S/C38H50O15/c1-10-18(2)31(43)34(46)51-32-29(33(44)45)30(19(3)38-26(52-38)13-23(37(32,38)8)22-11-12-48-16-22)36(7)24(14-27(41)47-9)35(6,17-49-20(4)39)53-28(42)15-25(36)50-21(5)40/h11-12,16,18,23-26,29-32,43H,3,10,13-15,17H2,1-2,4-9H3,(H,44,45)/t18-,23-,24+,25+,26-,29-,30-,31-,32+,35-,36-,37+,38-/m1/s1
Standard InChI Key: RCAJZZHXBIKARG-VKXSZFOESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 746.80 | Molecular Weight (Monoisotopic): 746.3150 | AlogP: 3.50 | #Rotatable Bonds: 12 |
| Polar Surface Area: 214.70 | Molecular Species: ACID | HBA: 14 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.51 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 53 | QED Weighted: 0.14 | Np Likeness Score: 2.63 |
| 1. Koul O, Daniewski WM, Multani JS, Gumulka M, Singh G.. (2003) Antifeedant effects of the limonoids from Entandrophragma candolei (Meliaceae) on the gram pod borer, Helicoverpa armigera (Lepidoptera: Noctuidae)., 51 (25): [PMID:14640569] [10.1021/jf0304223] |
Source(1):
