| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4247203
Max Phase: Preclinical
Molecular Formula: C30H28O7
Molecular Weight: 500.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)C/C(C)=C/Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)ccc1O
Standard InChI: InChI=1S/C30H28O7/c1-19(17-23(32)11-6-21-8-15-28(35)29(18-21)37-2)3-12-24-27(34)16-13-25(30(24)36)26(33)14-7-20-4-9-22(31)10-5-20/h3-11,13-16,18,31,34-36H,12,17H2,1-2H3/b11-6+,14-7+,19-3+
Standard InChI Key: HVRDWFTXWOAEEX-GGYLRJSXSA-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: 500.55 | Molecular Weight (Monoisotopic): 500.1835 | AlogP: 5.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 124.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.93 | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 6.09 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 1.35 |
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):