ID: ALA2269403
Max Phase: Preclinical
Molecular Formula: C36H50O15
Molecular Weight: 722.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(O)C(=O)O[C@H]1[C@H](O)[C@H]2C(=C3[C@H](O)[C@H](O)[C@@H](c4ccoc4)[C@@]31C)COC(=O)C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H]1CC(=O)OC[C@@]1(C)O
Standard InChI: InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3/t19-,20+,23+,25+,26?,27?,28+,29-,30+,31-,34+,35+,36-/m0/s1
Standard InChI Key: OSFKSHHBTMTSNU-KPXQBTEXSA-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: 722.78 | Molecular Weight (Monoisotopic): 722.3150 | AlogP: 0.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 239.72 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.14 | CX Basic pKa: | CX LogP: -0.37 | CX LogD: -0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.12 | Np Likeness Score: 1.85 |
| 1. Luo X, Wu S, Wu D, Ma Y, Qi S. (2002) Novel antifeeding limonoids from Dysoxylum hainanense, 58 (39): [10.1016/S0040-4020(02)00944-4] |
Source(1):
