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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 vanilline | Vanillin
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL13883

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
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 1.000
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.999
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.995
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.993
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.899
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.858
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.812
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.721
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.705
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.643
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.555
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.472
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.450
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.431
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.380
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.356
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.336
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.271
CHEMBL4081 Coagulation factor III Homo sapiens 0.264
CHEMBL1795126 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Mus musculus 0.222



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4878 Cytochrome P450 1B1 Homo sapiens 0.999
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.997
CHEMBL2231 Cytochrome P450 1A1 Homo sapiens 0.997
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.994
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.962
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.931
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.912
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.909
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.903
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.901
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.861
CHEMBL4150 Enoyl-acyl-carrier protein reductase Plasmodium falciparum 0.826
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.816
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.752
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.737
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.661
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.645
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.575
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.528
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.506

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13883



ACToR 121-33-5
BindinDB 50177405
ChEBI 18346
eMolecules 533216
FDA SRS CHI530446X
Guide to Pharmacology 6412
Human Metabolome Database HMDB12308
IBM Patent System 2D8DD3BE64AC243A68AD6DB7AE234930
IBM Patents EP1267623A1 US4749774 WO1992008780A1 US5356437 US20060014812 US7648953 US20050287207 EP2205581A1 EP1683859A2 US5854193 EP1865772A2 WO2009156278A1 US20100160224 WO2007070561A2 WO2006045452A1 EP0847691B1 US5811464 EP0923386B1 WO2010118959A1 EP2173842A2 US5093346 US4303647 US20050070506 WO2006050511A2 US4264637 WO2004043565A2 US20030207196 US20060280779 WO1993020722A1 EP1041193A1 US20020170828 WO2007117628A2 WO2000001245A2 US6197288 US5849269 EP2245018A1 WO2008057300A2 WO2007013962A2 WO2005055964A1 US20040198807 US4988532 WO2009010875A2 US6607770 EP0941332B8 WO1988001509A1 US6564699 WO2009062806A2 US4293579 EP1616874A1 WO2004080933A2 EP1656441A1 EP2142629A1 US20060287548 US6495121 US4399062 WO2006107595A1 EP0855379B1 WO2008019996A2 US20030036661 WO2002047615A2 WO2000077144A1 EP0942780A1 WO2010129379A1 WO2001007710A1 WO2000070966A1 US20090056889 US4960783 WO2009089496A2 EP1790648A1 US20080047592 WO2005037053A2 EP1304412A2 US4081336 US4488969 US20040043044 US20020119184 EP1902043A1 US4760141 EP1651232B1 WO2008033280A1 EP1007611A1 EP0889879A1 EP0983989B1 US20090264387 US7288563 EP1268730B1 WO2002083108A2 WO2008140302A1 EP0377450A1 US5030467 WO2003092399A1 US4329352 US7150876 EP0122038A1 EP1571912A1 US4331550 WO2005120236A1 WO2004092110A2 EP2262885A1 US5919941
KEGG Ligand C00755
Mcule MCULE-1294709490
MolPort MolPort-000-165-443
Nikkaji J2.923H
NMRShiftDB 10008648
PDBe V55
PharmGKB PA451852
PubChem 1183
PubChem: Thomson Pharma 15219260
Selleck vanillin
SureChEMBL SCHEMBL1213
ZINC ZINC02567933

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