Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Gnetupendin B
ID: ALA5269587
Chembl Id: CHEMBL5269587
Max Phase: Preclinical
Molecular Formula: C22H20O6
Molecular Weight: 380.40
Associated Items:
ID: ALA5269587
Chembl Id: CHEMBL5269587
Max Phase: Preclinical
Molecular Formula: C22H20O6
Molecular Weight: 380.40
Associated Items:
Canonical SMILES: COc1cc(/C=C/c2cc(O)cc(O)c2Cc2ccc(O)c(O)c2)ccc1O
Standard InChI: InChI=1S/C22H20O6/c1-28-22-10-13(3-7-19(22)25)2-5-15-11-16(23)12-20(26)17(15)8-14-4-6-18(24)21(27)9-14/h2-7,9-12,23-27H,8H2,1H3/b5-2+
Standard InChI Key: DHOWKHPVWVNKPP-GORDUTHDSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 380.40 | Molecular Weight (Monoisotopic): 380.1260 | AlogP: 3.98 | #Rotatable Bonds: 5 |
Polar Surface Area: 110.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.62 | CX Basic pKa: ┄ | CX LogP: 4.73 | CX LogD: 4.70 |
Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: 1.09 |
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] |
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