| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281767
Max Phase: Preclinical
Molecular Formula: C34H30O9
Molecular Weight: 582.61
Associated Items:
Representations
Canonical SMILES: CC1=C[C@H](c2c(O)cc(/C=C/c3ccc(O)cc3O)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
Standard InChI: InChI=1S/C34H30O9/c1-17-10-25(23-8-6-21(36)15-28(23)39)32(34(43)24-9-7-22(37)16-29(24)40)26(11-17)33-30(41)12-18(13-31(33)42)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,25-26,32,35-42H,10H2,1H3/b3-2+/t25-,26-,32-/m0/s1
Standard InChI Key: YYUHPJKWIHNMSV-ZODZCTCGSA-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 |
|---|
Molecule Features
| Natural Product: No | 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: 582.61 | Molecular Weight (Monoisotopic): 582.1890 | AlogP: 6.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 178.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 6.93 | CX LogD: 6.74 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.07 | Np Likeness Score: 1.31 |
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):