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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL504937
CHEMBL504937
Compound Name PROCYANIDIN B1
ChEMBL Synonyms Procyanidin B1
Max Phase 0
Trade Names
Molecular Formula C30H26O12

Additional synonyms for CHEMBL504937 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34) ...
Download SMILES
Standard InChI InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16 ...
Download InChI
Standard InChI Key XFZJEEAOWLFHDH-UKWJTHFESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL504937

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
578.5 578.1424 3 3 220.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 10 3 12 10 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.29 - .98 .97 4 42 0.16

Structural Alerts

There are 4 structural alerts for CHEMBL504937. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFZJEEAOWLFHDH-UKWJTHFESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL504937



ChEBI 75633
ChemicalBook CB3753343
eMolecules 487364
FDA SRS 0566J48E7X
Human Metabolome Database HMDB0029754
IBM Patent System AB30F317B3E7BB9DC5AC880D91B082BB
LipidMaps LMPK12030001
Metabolights MTBLC75633
MolPort MolPort-003-927-506
Nikkaji J56.252A
PubChem 11250133
PubChem: Thomson Pharma 16334820
SureChEMBL SCHEMBL676745
ZINC ZINC000026490620

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