ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1080178
CHEMBL1080178
Compound Name VERBENALIN
ChEMBL Synonyms Verbenalin
Max Phase 0
Trade Names
Molecular Formula C17H24O10

Additional synonyms for CHEMBL1080178 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2 ...
Download SMILES
Standard InChI InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6) ...
Download InChI
Standard InChI Key HLXRWTJXGMHOFN-XJSNKYLASA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1080178

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
388.4 388.1369 -1.94 4 151.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.79 - -1.92 -1.92 0 27 0.4

Structural Alerts

There are 4 structural alerts for CHEMBL1080178. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HLXRWTJXGMHOFN-XJSNKYLASA-N
PubChem SID: 85149185

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1080178



ChEBI 9954
eMolecules 26752621
FDA SRS 71B68181Z6
IBM Patent System A55541BAEFEB826641D5F7E56680847D
KEGG Ligand C09802
LipidMaps LMPR0102070016
MolPort MolPort-003-927-244
Nikkaji J6.444K
PubChem 73467
PubChem: Thomson Pharma 15449938
SureChEMBL SCHEMBL306538
ZINC ZINC000004098356

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