| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4457931
Max Phase: Preclinical
Molecular Formula: C22H26O7
Molecular Weight: 402.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2Oc3cc(/C=C/CO)cc(OC)c3O[C@@H]2C)cc(OC)c1OC
Standard InChI: InChI=1S/C22H26O7/c1-13-20(15-11-17(25-3)21(27-5)18(12-15)26-4)29-19-10-14(7-6-8-23)9-16(24-2)22(19)28-13/h6-7,9-13,20,23H,8H2,1-5H3/b7-6+/t13-,20+/m1/s1
Standard InChI Key: RGWQWUWITAFJJO-KOMIRPDLSA-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: 402.44 | Molecular Weight (Monoisotopic): 402.1679 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: 1.51 |
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):