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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2029617
CHEMBL2029617
Compound Name
ChEMBL Synonyms (+/-)-Ficine
Max Phase 0
Trade Names
Molecular Formula C20H19NO4

Additional synonyms for CHEMBL2029617 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCCC1c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4
Standard InChI InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16 ...
Download InChI
Standard InChI Key YTRPTVLTUWVLKO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2029617

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
337.4 337.1314 3.64 2 73.91 ZWITTERION


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
5.89 9.76 2.65 -.06 3 25 0.75

Structural Alerts

There are 4 structural alerts for CHEMBL2029617. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YTRPTVLTUWVLKO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2029617



ACToR 2520-36-7
ChEBI 5059
IBM Patent System 801518E75490C82D0D0639AA91A43DC4
KEGG Ligand C10594
LipidMaps LMPK12110158
Nikkaji J94.588I
PubChem 5281824
PubChem: Thomson Pharma 96073112

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