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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256868
CHEMBL1256868
Compound Name
ChEMBL Synonyms (+)-Hydrastine
Max Phase 0
Trade Names
Molecular Formula C21H21NO6

Additional synonyms for CHEMBL1256868 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5cc34
Standard InChI InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11) ...
Download InChI
Standard InChI Key JZUTXVTYJDCMDU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1256868

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
383.4 383.1369 2.87 3 66.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.71 2.46 2.38 2 28 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL1256868. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JZUTXVTYJDCMDU-UHFFFAOYSA-N
PubChem SID: 124880349 SID: 17388978 SID: 26747287 SID: 26747288 SID: 49643738

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256868



eMolecules 770176
Mcule MCULE-9252405132
Nikkaji J3.292.555C
NMRShiftDB 10017666
PubChem 1309
SureChEMBL SCHEMBL1649584

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