| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4249418
Max Phase: Preclinical
Molecular Formula: C25H26O6
Molecular Weight: 422.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)/C=C/c1c(O)cc2oc(-c3ccc(O)cc3O)c(/C=C/C(C)C)c(=O)c2c1O
Standard InChI: InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-14,26-29H,1-4H3/b8-5+,9-6+
Standard InChI Key: MPIICGZAWWYYCZ-XVYDYJIPSA-N
Associated Targets(non-human)
Nuclear factor erythroid 2-related factor 2 714 Activities
Molecule Features
| Natural Product: No | 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: 422.48 | Molecular Weight (Monoisotopic): 422.1729 | AlogP: 5.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.13 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.47 | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: 1.42 |
References
| 1. Li YR, Li GH, Zhou MX, Xiang L, Ren DM, Lou HX, Wang XN, Shen T.. (2018) Discovery of natural flavonoids as activators of Nrf2-mediated defense system: Structure-activity relationship and inhibition of intracellular oxidative insults., 26 (18): [PMID:30227999] [10.1016/j.bmc.2018.09.010] |
Source
Source(1):