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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487611
CHEMBL487611
Compound Name PINORESINOL
ChEMBL Synonyms Pinoresinol | Epipinoresinol
Max Phase 0
Trade Names
Molecular Formula C20H22O6

Additional synonyms for CHEMBL487611 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ccc1O)[C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(O)c(OC)c4
Standard InChI InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(1 ...
Download InChI
Standard InChI Key HGXBRUKMWQGOIE-WZBLMQSHSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487611

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
358.4 358.1416 3.19 4 77.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.54 - 1.59 1.59 2 26 0.87

Structural Alerts

There are no structural alerts for CHEMBL487611

Compound Cross References

ChemSpider ChemSpider:HGXBRUKMWQGOIE-WZBLMQSHSA-N
PubChem SID: 85149111
Wikipedia Pinoresinol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487611



BindingDB 50379794
ChEBI 132821
FDA SRS 6YKG9JJC1S
Metabolights MTBLC132821
MolPort MolPort-039-338-792
Nikkaji J322.964E
PubChem 637584
PubChem: Thomson Pharma 15027192
SureChEMBL SCHEMBL10019016
ZINC ZINC000012153081

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