| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100416
Max Phase: Preclinical
Molecular Formula: C28H36O13
Molecular Weight: 580.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O
Standard InChI: InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25+,26-,28+/m1/s1
Standard InChI Key: WEKCEGQSIIQPAQ-NXYJZLMMSA-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: 580.58 | Molecular Weight (Monoisotopic): 580.2156 | AlogP: 0.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 174.99 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: -0.31 | CX LogD: -0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.28 | Np Likeness Score: 1.49 |
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):