| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459510
Max Phase: Preclinical
Molecular Formula: C19H22O6
Molecular Weight: 346.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2Oc3cccc(OC)c3O[C@@H]2C)cc(OC)c1OC
Standard InChI: InChI=1S/C19H22O6/c1-11-17(25-14-8-6-7-13(20-2)19(14)24-11)12-9-15(21-3)18(23-5)16(10-12)22-4/h6-11,17H,1-5H3/t11-,17+/m1/s1
Standard InChI Key: SBCVWHZLXKVPSO-DIFFPNOSSA-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: No | 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: 346.38 | Molecular Weight (Monoisotopic): 346.1416 | AlogP: 3.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: 1.03 |
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):