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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL299031
CHEMBL299031
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H30N2O4

Additional synonyms for CHEMBL299031 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\C(=C/OC) ...
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Standard InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21) ...
Download InChI
Standard InChI Key LELBFTMXCIIKKX-QVRQZEMUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL299031

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
398.5 398.2206 3.67 6 63.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.28 3.2 2.27 2 29 0.46

Structural Alerts

There are 7 structural alerts for CHEMBL299031. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LELBFTMXCIIKKX-QVRQZEMUSA-N
Wikipedia Mitragynine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL299031



ChEBI 6956
FDA SRS EP479K822J
Human Metabolome Database HMDB0041933
KEGG Ligand C09226
Metabolights MTBLC6956
MolPort MolPort-023-299-129
Nikkaji J8.681I
PubChem 3034396
PubChem: Thomson Pharma 16926398
SureChEMBL SCHEMBL875799
ZINC ZINC000013473305

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