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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL537954
CHEMBL537954
Compound Name ALPINETIN
ChEMBL Synonyms Alpinetin
Max Phase 0
Trade Names
Molecular Formula C17H16O5

Additional synonyms for CHEMBL537954 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)[C@@H]2CC(=O)c3c(OC)cc(O)cc3O2
Standard InChI InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21 ...
Download InChI
Standard InChI Key KFGFEKHSEPSVNO-AWEZNQCLSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL537954

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
300.3 300.0998 2.83 3 64.99 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.34 - 3.33 3 2 22 0.94

Structural Alerts

There are 3 structural alerts for CHEMBL537954. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KFGFEKHSEPSVNO-AWEZNQCLSA-N
Wikipedia Alpinetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL537954



Nikkaji J1.465.029F
PubChem 45273057
PubChem: Thomson Pharma 99383846

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