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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL603717
CHEMBL603717
Compound Name RAFFINOSE
ChEMBL Synonyms Raffinose
Max Phase 0
Trade Names
Molecular Formula C18H32O16

Additional synonyms for CHEMBL603717 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[ ...
Download SMILES
Standard InChI InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9 ...
Download InChI
Standard InChI Key MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL603717

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
504.4 504.169 -7.57 8 268.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 11 3 16 11 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.81 - -5.1 -5.1 0 34 0.15

Structural Alerts

There are 2 structural alerts for CHEMBL603717. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL603717



ACToR 17629-30-0
Brenda 56480 48961 432
ChEBI 16634
ChemicalBook CB5290712
eMolecules 30316231
EPA CompTox Dashboard DTXSID8041111
FDA SRS N5O3QU595M
IBM Patent System 924058B9C25806A8A99D0D36DFE37332
KEGG Ligand C00492
Metabolights MTBLC16634
MolPort MolPort-006-111-569
Nikkaji J9.760H
PDBe RAF
PubChem 439242
PubChem: Thomson Pharma 14786655
Rhea 16634
SureChEMBL SCHEMBL33743
ZINC ZINC000006920405

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