Gnetupendin B

ID: ALA5269587

Chembl Id: CHEMBL5269587

Max Phase: Preclinical

Molecular Formula: C22H20O6

Molecular Weight: 380.40

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

    ALA5269587

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Associated Targets(non-human)

NA Neuraminidase (1107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 380.40Molecular Weight (Monoisotopic): 380.1260AlogP: 3.98#Rotatable Bonds: 5
Polar Surface Area: 110.38Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 8.62CX Basic pKa: CX LogP: 4.73CX LogD: 4.70
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.34Np Likeness Score: 1.09

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