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ChEMBL Statistics
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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

Structural Alerts

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

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

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
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 ZINC05158937

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