ID: ALA2268494
Max Phase: Preclinical
Molecular Formula: C31H40O12
Molecular Weight: 604.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1[C@@H]([C@]2(C)[C@H]3CC(=O)O[C@@]3(C)CO[C@@H]2CC(=O)O)[C@@H](O)[C@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](O)[C@H]3O[C@]132
Standard InChI: InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)/t16-,17+,20+,21+,22?,23+,24+,25-,26+,28-,29+,30+,31+/m0/s1
Standard InChI Key: WIKWBXRONJERSI-PQBBULNUSA-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: 604.65 | Molecular Weight (Monoisotopic): 604.2520 | AlogP: 1.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 185.49 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.89 | CX Basic pKa: | CX LogP: 0.75 | CX LogD: -2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.20 | Np Likeness Score: 2.39 |
| 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):
