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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487258
CHEMBL487258
Compound Name CYNARIN
ChEMBL Synonyms NSC-91529 | Cynaricine
Max Phase 0
Trade Names
Molecular Formula C25H24O12

Additional synonyms for CHEMBL487258 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC( ...
Download SMILES
Standard InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20- ...
Download InChI
Standard InChI Key YDDUMTOHNYZQPO-RVXRWRFUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487258

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
516.5 516.1268 1.69 9 211.27 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 7 3 12 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.53 - 1.74 -1.99 2 37 0.14

Structural Alerts

There are 10 structural alerts for CHEMBL487258. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YDDUMTOHNYZQPO-RVXRWRFUSA-N
Wikipedia Cynarine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487258



ACToR 30964-13-7
BindingDB 50369484
Brenda 210741 58947
ChEBI 520
DrugCentral 3124
eMolecules 32453085
FDA SRS 85D81U9JAV
Human Metabolome Database HMDB0030093
KEGG Ligand C10445
Metabolights MTBLC520
MolPort MolPort-001-741-345
Nikkaji J354.360I J3.079.817A
PubChem 5281769
PubChem: Thomson Pharma 103058363
SureChEMBL SCHEMBL42528
ZINC ZINC000004098728

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