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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL403893
CHEMBL403893
Compound Name THEBAINE
ChEMBL Synonyms Thebaine
Max Phase 0
Trade Names
Molecular Formula C19H21NO3

Additional synonyms for CHEMBL403893 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
Standard InChI InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-1 ...
Download InChI
Standard InChI Key FQXXSQDCDRQNQE-VMDGZTHMSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL403893

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
311.4 311.1521 2.11 2 30.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.46 -.34 -.67 1 23 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL403893. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FQXXSQDCDRQNQE-VMDGZTHMSA-N
PubChem SID: 144206416
Wikipedia Thebaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL403893



ACToR 115-37-7
BindingDB 224032
Brenda 4569
ChEBI 9519
eMolecules 36096542 594710
EPA CompTox Dashboard DTXSID7046099
FDA SRS 2P9MKG8GX7
IBM Patent System 443147586EAD097C021C5963EBAE3C9B
KEGG Ligand C06173
Metabolights MTBLC9519
Nikkaji J5.266C
PubChem 5324289
PubChem: Thomson Pharma 85242753 14796614 16844769
SureChEMBL SCHEMBL37580
ZINC ZINC000053199482

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