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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL368347
CHEMBL368347
Compound Name (+)-SECOISOLARICIRESINOL
ChEMBL Synonyms Secoisolariciresinol
Max Phase 0
Trade Names
Molecular Formula C20H26O6

Additional synonyms for CHEMBL368347 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
Standard InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(1 ...
Download InChI
Standard InChI Key PUETUDUXMCLALY-HOTGVXAUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL368347

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
362.4 362.1729 2.84 9 99.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.81 - 1.04 1.04 2 26 0.55

Structural Alerts

There are no structural alerts for CHEMBL368347

Compound Cross References

ChemSpider ChemSpider:PUETUDUXMCLALY-HOTGVXAUSA-N
Wikipedia Secoisolariciresinol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL368347



ACToR 29388-59-8
BindingDB 50240914
Brenda 21362 171773
ChEBI 65004
DrugBank DB12179
eMolecules 524553
EPA CompTox Dashboard DTXSID50183615
FDA SRS M8QRJ7JEJH
Human Metabolome Database HMDB0013692
IBM Patent System 2C12075FB1E2ABAB489E7875C9C392D0
KEGG Ligand C18167
LINCS LSM-5964
Metabolights MTBLC65004
MolPort MolPort-003-937-677
NIH Clinical Collection SAM001246678
Nikkaji J20.796I
PubChem 65373
PubChem: Thomson Pharma 14852581 14828372
Rhea 65004
SureChEMBL SCHEMBL12427083
ZINC ZINC000002020114

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