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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL290345
CHEMBL290345
Compound Name SHIKIMIC ACID
ChEMBL Synonyms Shikimic Acid | Shicimic Acid
Max Phase 0
Trade Names
Molecular Formula C7H10O5

Additional synonyms for CHEMBL290345 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O
Standard InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H, ...
Download InChI
Standard InChI Key JXOHGGNKMLTUBP-HSUXUTPPSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL290345

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
174.2 174.0528 -1.15 1 97.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.48 - -2.22 -5.1 0 12 0.4

Structural Alerts

There are 1 structural alerts for CHEMBL290345. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXOHGGNKMLTUBP-HSUXUTPPSA-N
PubChem SID: 26754400 SID: 93576745
Wikipedia Shikimic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL290345



ACToR 138-59-0
BindingDB 50281998
Brenda 9270 42735 352 199524
ChEBI 16119
eMolecules 531403
EPA CompTox Dashboard DTXSID4032039
FDA SRS 29MS2WI2NU
Human Metabolome Database HMDB0003070
IBM Patent System 1CBAF232FF02CC01653361513A365D5C
KEGG Ligand C00493
Mcule MCULE-8467892216 MCULE-9138847690
Metabolights MTBLC16119
MolPort MolPort-002-507-279
Nikkaji J3.267K
NMRShiftDB 20096803
PDBe SKM
PubChem 8742
PubChem: Thomson Pharma 14748221
SureChEMBL SCHEMBL43377
ZINC ZINC000003860720

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