| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096199
Max Phase: Preclinical
Molecular Formula: C21H24O6
Molecular Weight: 372.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)c1
Standard InChI: InChI=1S/C21H24O6/c1-23-14-6-13(7-15(9-14)24-2)21-17-11-26-20(16(17)10-27-21)12-4-5-18(22)19(8-12)25-3/h4-9,16-17,20-22H,10-11H2,1-3H3/t16-,17-,20-,21-/m0/s1
Standard InChI Key: MGDNKOAMJCAUJL-USNOLKROSA-N
Associated Targets(Human)
N9 414 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 372.42 | Molecular Weight (Monoisotopic): 372.1573 | AlogP: 3.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: 1.02 |
References
| 1. Zhou D, Wei H, Jiang Z, Li X, Jiao K, Jia X, Hou Y, Li N.. (2017) Natural potential neuroinflammatory inhibitors from Alhagi sparsifolia Shap., 27 (4): [PMID:28073678] [10.1016/j.bmcl.2016.12.075] |
Source
Source(1):