ID: ALA2269402
Max Phase: Preclinical
Molecular Formula: C36H48O13
Molecular Weight: 688.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(O)C(=O)OC(C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@](C)(/C=C\C(=O)OC[C@@]2(C)O)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C)C(C)C
Standard InChI: InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3/b12-10-/t20-,22?,23-,24?,25-,26+,27-,28-,32-,33+,34-,35+,36-/m1/s1
Standard InChI Key: RCYZADKTJDQLRC-DPEZKNQOSA-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: 688.77 | Molecular Weight (Monoisotopic): 688.3095 | AlogP: 2.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 191.56 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.22 | Np Likeness Score: 2.73 |
| 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):
