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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL379064
CHEMBL379064
Compound Name ISORHAMNETIN
ChEMBL Synonyms Isorhamnetin | Isorhamnetine
Max Phase 0
Trade Names
Molecular Formula C16H12O7

Additional synonyms for CHEMBL379064 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
Standard InChI InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13 ...
Download InChI
Standard InChI Key IZQSVPBOUDKVDZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL379064

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
316.3 316.0583 1.86 2 116.45 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.31 - 2.79 1.42 2 23 0.67

Structural Alerts

There are 4 structural alerts for CHEMBL379064. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IZQSVPBOUDKVDZ-UHFFFAOYSA-N
PubChem SID: 26756952 SID: 26756953
Wikipedia Isorhamnetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL379064



ACToR 480-19-3
BindingDB 23409
Brenda 91275 21926 1977 163963
ChEBI 6052
eMolecules 1935869
EPA CompTox Dashboard DTXSID10197379
FDA SRS 07X3IB4R4Z
Human Metabolome Database HMDB0002655
IBM Patent System CC31419F2C17A730D14C1E0F724D914E
KEGG Ligand C10084
LipidMaps LMPK12110002
Metabolights MTBLC6052
MolPort MolPort-001-742-583
Nikkaji J1.543A
PubChem 5281654
PubChem: Thomson Pharma 14923619
SureChEMBL SCHEMBL19235
ZINC ZINC000000517261

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