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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL477197
CHEMBL477197
Compound Name HEMATOXYLIN
ChEMBL Synonyms Hematoxylin
Max Phase 0
Trade Names
Molecular Formula C16H14O6

Additional synonyms for CHEMBL477197 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc2C[C@@]3(O)COc4c(O)c(O)ccc4[C@H]3c2cc1O
Standard InChI InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16 ...
Download InChI
Standard InChI Key WZUVPPKBWHMQCE-XJKSGUPXSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL477197

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
302.3 302.079 1.32 0 110.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.16 - -.17 -.18 2 22 0.47

Structural Alerts

There are 2 structural alerts for CHEMBL477197. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WZUVPPKBWHMQCE-XJKSGUPXSA-N
PubChem SID: 50109874

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL477197



BindingDB 50263183
ChEBI 5601
eMolecules 475549
FDA SRS YKM8PY2Z55
IBM Patent System 5612267931F51ECF9B2AF8386D895409
KEGG Ligand C09931
LipidMaps LMPK12100063
Mcule MCULE-1559740273
Metabolights MTBLC5601
MolPort MolPort-002-507-295
Nikkaji J231.703F
PubChem 442514
Selleck Hematoxylin(Hydroxybrazilin)
SureChEMBL SCHEMBL19654
ZINC ZINC000000155806

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