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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13883
CHEMBL13883
Compound Name VANILLIN
ChEMBL Synonyms VANILLIN | vanilline
Max Phase 0
Trade Names
Molecular Formula C8H8O3

Additional synonyms for CHEMBL13883 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C=O)ccc1O
Standard InChI InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
Standard InChI Key MWOOGOJBHIARFG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL13883

Molecule Features

CHEMBL13883 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov VANILLIN
The Cochrane Collaboration VANILLIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL13883. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 1.000
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 1.000
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.999
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.995
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.948
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.927
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.891
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.871
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.789
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.715
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.702
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.586
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.484
CHEMBL2622 Aldose reductase Rattus norvegicus 0.457
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.443
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.438
CHEMBL4081 Coagulation factor III Homo sapiens 0.360
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.357



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 1.000
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 1.000
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.999
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.998
CHEMBL3194 Transthyretin Homo sapiens 0.994
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.994
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.957
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.949
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.935
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.931
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.929
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.928
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.926
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.920
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.913
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.872
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.865
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.825
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.795

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.2 152.0473 1.33 2 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.78 - 1.21 1.06 1 11 0.65

Structural Alerts

There are 6 structural alerts for CHEMBL13883. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MWOOGOJBHIARFG-UHFFFAOYSA-N
PubChem SID: 144207083 SID: 144209123 SID: 144210670 SID: 170466786 SID: 17389583 SID: 26753082 SID: 50105631 SID: 79257
Wikipedia Vanillin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13883



ACToR 121-33-5
BindingDB 50177405
Brenda 2713 12347 109705 176030 12368 165057 1167 109706
ChEBI 18346
eMolecules 533216
EPA CompTox Dashboard DTXSID0021969
FDA SRS CHI530446X
Guide to Pharmacology 6412
Human Metabolome Database HMDB0012308
IBM Patent System 2D8DD3BE64AC243A68AD6DB7AE234930
KEGG Ligand C00755
Mcule MCULE-1294709490
Metabolights MTBLC18346
MolPort MolPort-000-165-443
Nikkaji J2.923H
NMRShiftDB 10008648
PDBe V55
PubChem 1183
PubChem: Thomson Pharma 15219260
Rhea 18346
Selleck vanillin
SureChEMBL SCHEMBL1213
ZINC ZINC000002567933

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