| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472700
Max Phase: Preclinical
Molecular Formula: C22H26O6
Molecular Weight: 386.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2
Standard InChI: InChI=1S/C22H26O6/c1-7-8-14-9-16(23-3)22-19(10-14)28-20(13(2)27-22)15-11-17(24-4)21(26-6)18(12-15)25-5/h7,9-13,20H,1,8H2,2-6H3/t13-,20+/m1/s1
Standard InChI Key: BVNKWNRETUIZFZ-XCLFUZPHSA-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: 386.44 | Molecular Weight (Monoisotopic): 386.1729 | AlogP: 4.35 | #Rotatable Bonds: 7 |
| 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: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: 1.31 |
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):