ID: ALA2269073
Max Phase: Preclinical
Molecular Formula: C40H52O16
Molecular Weight: 788.84
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](OC(C)=O)[C@H](C)CC)[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]132
Standard InChI: InChI=1S/C40H52O16/c1-11-19(2)33(53-23(6)43)36(48)54-34-31(35(46)47)32(20(3)40-28(55-40)14-25(39(34,40)9)24-12-13-50-17-24)38(8)26(15-29(44)49-10)37(7,18-51-21(4)41)56-30(45)16-27(38)52-22(5)42/h12-13,17,19,25-28,31-34H,3,11,14-16,18H2,1-2,4-10H3,(H,46,47)/t19-,25-,26+,27+,28-,31-,32-,33-,34+,37-,38-,39+,40-/m1/s1
Standard InChI Key: JXMBHJRGSPOCKG-KQBAXVALSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 788.84 | Molecular Weight (Monoisotopic): 788.3255 | AlogP: 4.07 | #Rotatable Bonds: 13 |
| Polar Surface Area: 220.77 | Molecular Species: ACID | HBA: 15 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.50 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 56 | QED Weighted: 0.13 | Np Likeness Score: 2.50 |
| 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):
