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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL563221
CHEMBL563221
Compound Name PYRETHRUM
ChEMBL Synonyms Pyrethrum
Max Phase 0
Trade Names
Molecular Formula C21H28O3

Additional synonyms for CHEMBL563221 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(=C2C)C\C=C/C=C)C1(C)C)C
Standard InChI InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(2 ...
Download InChI
Standard InChI Key ROVGZAWFACYCSP-MQBLHHJJSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL563221

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
328.5 328.2038 4.51 7 43.37 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.13 5.13 0 24 0.39

Structural Alerts

There are 8 structural alerts for CHEMBL563221. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ROVGZAWFACYCSP-MQBLHHJJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL563221



PubChem 45270414
SureChEMBL SCHEMBL15978563

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