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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL251055
CHEMBL251055
Compound Name JATRORRHIZINE
ChEMBL Synonyms Jatrorrhizine | GNF-Pf-220
Max Phase 0
Trade Names
Molecular Formula C20H20NO4+

Additional synonyms for CHEMBL251055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(CC[n+]3cc4c(OC)c(OC)ccc4cc23)cc1O
Standard InChI InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22) ...
Download InChI
Standard InChI Key MXTLAHSTUOXGQF-UHFFFAOYSA-O

Sources

  • Novartis Malaria Screening
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL251055

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
338.4 338.1387 3.08 3 51.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.37 - -.78 -.37 3 25 0.75

Structural Alerts

There are 2 structural alerts for CHEMBL251055. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MXTLAHSTUOXGQF-UHFFFAOYSA-O
PubChem SID: 17505748

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL251055



ACToR 3621-38-3
BindingDB 50226670
Brenda 6541 151087
ChEBI 6087
EPA CompTox Dashboard DTXSID40189767
FDA SRS 091S1F8V5Q
IBM Patent System 2EF0F18D8A5AB2DF4FAA2231E3C7E0BB
KEGG Ligand C09553
Metabolights MTBLC6087
MolPort MolPort-003-804-059
Nikkaji J37.067C
PubChem 72323 101593005
SureChEMBL SCHEMBL564128
ZINC ZINC000000338122

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MXTLAHSTUOXGQF-UHFFFAOYSA-O spacer
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