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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL506204
CHEMBL506204
Compound Name PEDUNCULAGIN
ChEMBL Synonyms Pedunculagin
Max Phase 0
Trade Names
Molecular Formula C34H24O22

Additional synonyms for CHEMBL506204 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)cc4C(=O)O[C ...
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Standard InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36 ...
Download InChI
Standard InChI Key IYMHVUYNBVWXKH-ZITZVVOASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL506204

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
784.5 784.0759 0.67 0 377.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
22 13 3 22 13 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.56 - 2.65 2.28 4 56 0.07

Structural Alerts

There are 9 structural alerts for CHEMBL506204. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IYMHVUYNBVWXKH-ZITZVVOASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506204



ACToR 7045-42-3
BindingDB 50242262
Brenda 205839
ChEBI 7948
KEGG Ligand C10236
Nikkaji J339.289I J2.597.934F
PubChem 442688
PubChem: Thomson Pharma 16116683

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