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ChEMBL Statistics
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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

Structural Alerts

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

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

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
ChEBI 9519
eMolecules 36096542 594710
FDA SRS 2P9MKG8GX7
IBM Patent System 443147586EAD097C021C5963EBAE3C9B
IBM Patents US20080199407 US20080312443 US20070037982 US7037674 US20080306265 US7619087 US20070088162 US20060111383 EP1958621A2 US7153966 US20100197516 US6958398 US20070281958 US6469170 US20040221506 US7160706
KEGG Ligand C06173
Nikkaji J5.266C
PubChem 5324289
PubChem: Thomson Pharma 85242753 14796614 16844769
SureChEMBL SCHEMBL37580
ZINC ZINC03638253

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