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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388342
CHEMBL388342
Compound Name BOLDINE
ChEMBL Synonyms (S)-(+)-Boldine | (+)-Boldine | (6As)-Boldine | Boldine
Max Phase 0
Trade Names
Molecular Formula C19H21NO4

Additional synonyms for CHEMBL388342 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O
Standard InChI InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(2 ...
Download InChI
Standard InChI Key LZJRNLRASBVRRX-ZDUSSCGKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL388342

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
327.4 327.1471 3.08 2 62.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.75 6.58 .84 .78 2 24 0.89

Structural Alerts

There are no structural alerts for CHEMBL388342

Compound Cross References

ChemSpider ChemSpider:LZJRNLRASBVRRX-ZDUSSCGKSA-N
PubChem SID: 11112352 SID: 11113232 SID: 56463581
Wikipedia Boldine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388342



BindingDB 50202318
Brenda 23564
ChEBI 3148
eMolecules 1123008
FDA SRS 8I91GE2769
IBM Patent System 7AEB9B8DF056D864C00FB70396484B9B
KEGG Ligand C09365
LINCS LSM-2047
Mcule MCULE-6617451493
Metabolights MTBLC3148
MolPort MolPort-001-728-137
Nikkaji J312.540H
PubChem 10154
PubChem: Thomson Pharma 16183941
SureChEMBL SCHEMBL177550
ZINC ZINC000000135449

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