| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435223
Max Phase: Preclinical
Molecular Formula: C21H24O8
Molecular Weight: 404.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2Oc3cc(/C=C/CO)cc(OC)c3O[C@@H]2CO)cc(OC)c1O
Standard InChI: InChI=1S/C21H24O8/c1-25-14-9-13(10-15(26-2)19(14)24)20-18(11-23)29-21-16(27-3)7-12(5-4-6-22)8-17(21)28-20/h4-5,7-10,18,20,22-24H,6,11H2,1-3H3/b5-4+/t18-,20-/m1/s1
Standard InChI Key: AZTAGXIJLPKJOR-SRXMEYSWSA-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 |
|---|
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: 404.42 | Molecular Weight (Monoisotopic): 404.1471 | AlogP: 2.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: 1.86 |
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):