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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253896
CHEMBL253896
Compound Name XANTHOHUMOL
ChEMBL Synonyms Xanthohumol
Max Phase 0
Trade Names
Molecular Formula C21H22O5

Additional synonyms for CHEMBL253896 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c2ccc(O)cc2
Standard InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16) ...
Download InChI
Standard InChI Key ORXQGKIUCDPEAJ-YRNVUSSQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL253896

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
354.4 354.1467 4.82 6 86.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.59 - 4.82 4.52 2 26 0.39

Structural Alerts

There are 10 structural alerts for CHEMBL253896. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Wikipedia Xanthohumol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253896



ACToR 6754-58-1
BindingDB 50384998
ChEBI 66331
eMolecules 26757710
FDA SRS T4467YT1NT
Human Metabolome Database HMDB37479
KEGG Ligand C16417
LINCS LSM-43235
LipidMaps LMPK12120294
Mcule MCULE-7307777782
MolPort MolPort-001-740-284
Nikkaji J17.881K J1.438.271B
NMRShiftDB 10020354
PubChem 639665
PubChem: Drugs of the Future 85197640
PubChem: Thomson Pharma 14876423
SureChEMBL SCHEMBL143683
ZINC ZINC000005158937

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