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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL139702
CHEMBL139702
Compound Name LICOAGROCHACONE A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H22O4

Additional synonyms for CHEMBL139702 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(O)c(cc1\C=C\C(=O)c2ccc(O)cc2)C(C)(C)C=C
Standard InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8 ...
Download InChI
Standard InChI Key KAZSKMJFUPEHHW-DHZHZOJOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL139702

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
338.4 338.1518 4.47 6 66.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.82 - 5.16 5.01 2 25 0.46

Structural Alerts

There are 11 structural alerts for CHEMBL139702. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KAZSKMJFUPEHHW-DHZHZOJOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL139702



ACToR 58749-22-7
BindingDB 50068270
Brenda 166070 14983
ChemicalBook CB5114580
FDA SRS JTV5467968
LINCS LSM-44661
LipidMaps LMPK12120424
Mcule MCULE-3762773242
MolPort MolPort-005-945-554
Nikkaji J1.732.008D J14.698F
PubChem 5318998
PubChem: Thomson Pharma 14875577
SureChEMBL SCHEMBL114042
ZINC ZINC000003873123

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