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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

Sources

  • PubChem BioAssays
  • Scientific Literature

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

Structural Alerts

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

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
BindingDB 50375656
ChEBI 79
eMolecules 533902
FDA SRS U76MR9VS6M
Human Metabolome Database HMDB0030087
IBM Patent System 6C9C6FA7B5617EEC72297C2EBF79130F 3CD08BE899C005C243D2987042DF351C
KEGG Ligand C10545
LINCS LSM-3183
Mcule MCULE-5621583813 MCULE-1275881531
MolPort MolPort-001-742-543
Nikkaji J16.086E
PubChem 64981
PubChem: Thomson Pharma 16832329 15498044
SureChEMBL SCHEMBL381820
ZINC ZINC000001615344

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