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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

Structural Alerts

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

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

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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