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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2063300
CHEMBL2063300
Compound Name INDICAN
ChEMBL Synonyms Indican
Max Phase 0
Trade Names
Molecular Formula C14H17NO6

Additional synonyms for CHEMBL2063300 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9- ...
Download InChI
Standard InChI Key XVARCVCWNFACQC-RKQHYHRCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2063300

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
295.3 295.1056 -0.65 3 115.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.92 - -.3 -.3 2 21 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL2063300. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XVARCVCWNFACQC-RKQHYHRCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2063300



ACToR 1328-73-0
Brenda 110055 32657
ChEBI 16700
eMolecules 36520278 30154811
FDA SRS N187WK1Y1J
Human Metabolome Database HMDB0061755
IBM Patent System 2F635051D4787DFA78FD046D1F59396D
KEGG Ligand C08481
MolPort MolPort-016-581-186
Nikkaji J6.023B
PubChem 441564
PubChem: Thomson Pharma 14942857
Rhea 16700
SureChEMBL SCHEMBL15756
ZINC ZINC000004097614

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