ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL186779
CHEMBL186779
Compound Name JERVINE
ChEMBL Synonyms Jervine
Max Phase 0
Trade Names
Molecular Formula C27H39NO3

Additional synonyms for CHEMBL186779 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H ...
Download SMILES
Standard InChI InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10- ...
Download InChI
Standard InChI Key CLEXYFLHGFJONT-DNMILWOZSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL186779

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
425.6 425.293 4.18 0 58.56 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.48 4.84 2.05 0 31 0.57

Structural Alerts

There are 3 structural alerts for CHEMBL186779. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CLEXYFLHGFJONT-DNMILWOZSA-N
PubChem SID: 73366
Wikipedia Jervine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL186779



BindingDB 50170645
ChEBI 6088
eMolecules 6859465
EPA CompTox Dashboard DTXSID70895026
FDA SRS 19V3ECX465
IBM Patent System 0A4A7563560B226D75BD5CAA2D5E6D05
KEGG Ligand C10811
MolPort MolPort-003-873-278
Nikkaji J5.926I
PubChem 10098
PubChem: Thomson Pharma 24750700
SureChEMBL SCHEMBL61568
ZINC ZINC000004098876

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