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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL553204
CHEMBL553204
Compound Name ICARIIN
ChEMBL Synonyms Icariin
Max Phase 0
Trade Names
Molecular Formula C33H40O15

Additional synonyms for CHEMBL553204 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O) ...
Download SMILES
Standard InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(3 ...
Download InChI
Standard InChI Key TZJALUIVHRYQQB-XLRXWWTNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL553204

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
676.7 676.2367 0.98 9 234.28 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 8 3 15 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.9 - 1.74 .23 2 48 0.17

Structural Alerts

There are 7 structural alerts for CHEMBL553204. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TZJALUIVHRYQQB-XLRXWWTNSA-N
PubChem SID: 26719816
Wikipedia Icariin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL553204



ChEBI 78420
DrugBank DB12052
eMolecules 4775472
FDA SRS VNM47R2QSQ
IBM Patent System E137BD87A6850F44840843BBCF775363
KEGG Ligand C17555
LINCS LSM-3462
Mcule MCULE-2932284439
MolPort MolPort-002-507-276
NIH Clinical Collection SAM001246560
Nikkaji J15.942E
PubChem 5318997
PubChem: Drugs of the Future 12015192
PubChem: Thomson Pharma 15508550 14912917
SureChEMBL SCHEMBL312615
ZINC ZINC000003960893

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