| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273965
Max Phase: Preclinical
Molecular Formula: C20H20O9
Molecular Weight: 404.37
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(-c3cc4ccc(O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H20O9/c21-8-16-17(24)18(25)19(26)20(29-16)27-13-4-10(3-12(23)6-13)14-5-9-1-2-11(22)7-15(9)28-14/h1-7,16-26H,8H2/t16-,17-,18+,19-,20-/m1/s1
Standard InChI Key: WWVMDZBSOTYXPY-OUUBHVDSSA-N
Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
Human alphaherpesvirus 2 4932 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: | 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: 404.37 | Molecular Weight (Monoisotopic): 404.1107 | AlogP: 0.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 152.98 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.75 | CX Basic pKa: | CX LogP: 0.52 | CX LogD: 0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: 1.90 |
References
| 1. Mattio LM, Catinella G, Pinto A, Dallavalle S.. (2020) Natural and nature-inspired stilbenoids as antiviral agents., 202 [PMID:32652408] [10.1016/j.ejmech.2020.112541] |
Source
Source(1):