| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1688935
Max Phase: Preclinical
Molecular Formula: C20H20O6
Molecular Weight: 356.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)ccc1O
Standard InChI: InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
Standard InChI Key: VBIRCRCPHNUJAS-AFHBHXEDSA-N
Associated Targets(non-human)
Nuclear factor erythroid 2-related factor 2 214 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: 356.37 | Molecular Weight (Monoisotopic): 356.1260 | AlogP: 3.20 | #Rotatable Bonds: 3 |
| 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: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.91 | Np Likeness Score: 1.07 |
References
| 1. Hamada N, Tanaka A, Fujita Y, Itoh T, Ono Y, Kitagawa Y, Tomimori N, Kiso Y, Akao Y, Nozawa Y, Ito M.. (2011) Involvement of heme oxygenase-1 induction via Nrf2/ARE activation in protection against H2O2-induced PC12 cell death by a metabolite of sesamin contained in sesame seeds., 19 (6): [PMID:21345685] [10.1016/j.bmc.2011.01.059] |
Source
Source(1):