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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453290
CHEMBL453290
Compound Name TRIFOLIN
ChEMBL Synonyms Trifolin
Max Phase 0
Trade Names
Molecular Formula C21H20O11

Additional synonyms for CHEMBL453290 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H]( ...
Download SMILES
Standard InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20 ...
Download InChI
Standard InChI Key JPUKWEQWGBDDQB-DTGCRPNFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL453290

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
448.4 448.1006 -0.06 4 186.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 7 2 11 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.2 - 1.21 -.39 2 32 0.33

Structural Alerts

There are 5 structural alerts for CHEMBL453290. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JPUKWEQWGBDDQB-DTGCRPNFSA-N
Wikipedia Astragalin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453290



Brenda 23170 66406
ChEBI 31742
eMolecules 6859597
IBM Patent System 8595EEAFCE704C2944C6376B288041C8
KEGG Ligand C12626
Mcule MCULE-7292415617
Metabolights MTBLC31742
Nikkaji J16.943I
PubChem 5282149
PubChem: Thomson Pharma 96036038
SureChEMBL SCHEMBL572365
ZINC ZINC000004654800

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JPUKWEQWGBDDQB-DTGCRPNFSA-N spacer
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