| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527813
Max Phase: Preclinical
Molecular Formula: C20H20O5
Molecular Weight: 340.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(OC)c2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](C)O2
Standard InChI: InChI=1S/C20H20O5/c1-4-5-13-8-17(21-3)20-18(9-13)25-19(12(2)24-20)14-6-7-15-16(10-14)23-11-22-15/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+/m1/s1
Standard InChI Key: ZWXZTOYXYBPRJT-BLVKFPJESA-N
Associated Targets(Human)
Huh7.5.1 171 Activities
Associated Targets(non-human)
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 340.38 | Molecular Weight (Monoisotopic): 340.1311 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: 1.40 |
References
| 1. Pilkington LI, Wagoner J, Kline T, Polyak SJ, Barker D.. (2018) 1,4-Benzodioxane Lignans: An Efficient, Asymmetric Synthesis of Flavonolignans and Study of Neolignan Cytotoxicity and Antiviral Profiles., 81 (12): [PMID:30485098] [10.1021/acs.jnatprod.8b00416] |
Source
Source(1):