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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL435734
CHEMBL435734
Compound Name ARCTIGENIN
ChEMBL Synonyms Arctigenin | (-)-Arctigenin
Max Phase 0
Trade Names
Molecular Formula C21H24O6

Additional synonyms for CHEMBL435734 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC
Standard InChI InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-2 ...
Download InChI
Standard InChI Key NQWVSMVXKMHKTF-JKSUJKDBSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL435734. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL435734

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
372.4 372.1573 3.74 7 74.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.03 - 1.91 1.91 2 27 0.75

Compound Cross References

ChemSpider ChemSpider:NQWVSMVXKMHKTF-JKSUJKDBSA-N
PubChem SID: 11114212
Wikipedia Arctigenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL435734



ACToR 7770-78-7
BindinDB 50375656
eMolecules 533902
FDA SRS U76MR9VS6M
Human Metabolome Database HMDB30087
IBM Patent System 6C9C6FA7B5617EEC72297C2EBF79130F 3CD08BE899C005C243D2987042DF351C
KEGG Ligand C10545
LINCS LSM-3183
Mcule MCULE-1275881531
MolPort MolPort-001-742-543
Nikkaji J16.086E
PubChem 64981
PubChem: Thomson Pharma 16832329 15498044
SureChEMBL SCHEMBL381820
ZINC ZINC01615344

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