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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL346119
CHEMBL346119
Compound Name THEAFLAVIN
ChEMBL Synonyms Theaflavin
Max Phase 0
Trade Names
Molecular Formula C29H24O12

Additional synonyms for CHEMBL346119 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=Cc4c(cc(O)c(O)c4C(=O)C(=C3 ...
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Standard InChI InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-1 ...
Download InChI
Standard InChI Key IPMYMEWFZKHGAX-ZKSIBHASSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL346119

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
564.5 564.1268 2.63 2 217.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 9 3 12 9 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.65 - .09 -.83 3 41 0.21

Structural Alerts

There are 8 structural alerts for CHEMBL346119. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IPMYMEWFZKHGAX-ZKSIBHASSA-N
Wikipedia Theaflavin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL346119



ACToR 4670-05-7
eMolecules 5851757
EPA CompTox Dashboard DTXSID40196916
FDA SRS 1IA46M0D13
IBM Patent System 8172C7830FAD4576AD222F829E8038B6 7353F9525BF6AB1BB592B1378398EC0D
MolPort MolPort-027-720-916
Nikkaji J277.684G
NMRShiftDB 20173440
PubChem 114777
PubChem: Thomson Pharma 14764118
SureChEMBL SCHEMBL19551
ZINC ZINC000003978446

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