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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL402947
CHEMBL402947
Compound Name SPIRAEOSIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H20O12

Additional synonyms for CHEMBL402947 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)C3=C(O)C(=O)c4c(O)cc(O)cc4O3)[C@ ...
Download SMILES
Standard InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11 ...
Download InChI
Standard InChI Key OIUBYZLTFSLSBY-HMGRVEAOSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL402947

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
464.4 464.0955 -0.54 4 210.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 8 2 12 8 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.31 - -.02 -1.37 3 33 0.24

Structural Alerts

There are 5 structural alerts for CHEMBL402947. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OIUBYZLTFSLSBY-HMGRVEAOSA-N
PubChem SID: 26757006

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL402947



ACToR 20229-56-5
BindingDB 50362884
Brenda 49391 138081 83696 174045 49390 25125 13691
ChEBI 75839
eMolecules 30512689 36095549
EPA CompTox Dashboard DTXSID00174078
FDA SRS K2B74751XI
Human Metabolome Database HMDB0037932
IBM Patent System C3B875DFEDEC78BB8C951FA56CE70EB7
Mcule MCULE-3523271321
Metabolights MTBLC75839
MolPort MolPort-006-069-272
Nikkaji J94.563C
PubChem 5320844
PubChem: Thomson Pharma 14809281 16223042
SureChEMBL SCHEMBL1155660
ZINC ZINC000004349687

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