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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL142652
CHEMBL142652
Compound Name PICEID
ChEMBL Synonyms Piceid | (E)-Piceid | (E)-Polydatin | Trans-Piceid
Max Phase 0
Trade Names
Molecular Formula C20H22O8

Additional synonyms for CHEMBL142652 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H ...
Download SMILES
Standard InChI InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15 ...
Download InChI
Standard InChI Key HSTZMXCBWJGKHG-CUYWLFDKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL142652

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
390.4 390.1315 1.16 5 139.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 1 8 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.21 - .41 .4 2 28 0.42

Structural Alerts

There are 4 structural alerts for CHEMBL142652. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSTZMXCBWJGKHG-CUYWLFDKSA-N
PubChem SID: 26719879 SID: 49681745 SID: 525087
Wikipedia Piceid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL142652



ACToR 27208-80-6 65914-17-2
BindingDB 60919
Brenda 163040
ChEBI 8198
DrugBank DB11263
DrugCentral 4613
eMolecules 26400354
FDA SRS XM261C37CQ
Human Metabolome Database HMDB30564
KEGG Ligand C10275
LINCS LSM-43202
LipidMaps LMPK13090012
Metabolights MTBLC8198
MolPort MolPort-003-937-179
NIH Clinical Collection SAM001246720
Nikkaji J9.897C J17.288J
PubChem 5281718
PubChem: Thomson Pharma 14903026
Selleck Polydatin(Piceid)
SureChEMBL SCHEMBL41411
ZINC ZINC000004098633

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