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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL251225
CHEMBL251225
Compound Name VERNODALIN
ChEMBL Synonyms Vernodalin
Max Phase 0
Trade Names
Molecular Formula C19H20O7

Additional synonyms for CHEMBL251225 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]3OC(=O)C( ...
Download SMILES
Standard InChI InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18( ...
Download InChI
Standard InChI Key ZSXNBLOPYIJLQV-WSVVRNJXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL251225

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
360.4 360.1209 0.85 4 99.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.51 - -1.2 -1.2 0 26 0.34

Structural Alerts

There are 10 structural alerts for CHEMBL251225. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZSXNBLOPYIJLQV-WSVVRNJXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL251225



ACToR 21871-10-3
ChEBI 9959
KEGG Ligand C09576
Nikkaji J15.973E
PubChem 179375
PubChem: Thomson Pharma 15027323
ZINC ZINC000004098205

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