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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL52
CHEMBL52
Compound Name NORDIHYDROGUAIARETIC ACID
ChEMBL Synonyms CHX-100 | Actinex | Nordihydroguaiaretic acid | MESO-NDGA
Max Phase 0
Trade Names
Molecular Formula C18H22O4

Additional synonyms for CHEMBL52 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2
Standard InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14- ...
Download InChI
Standard InChI Key HCZKYJDFEPMADG-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL52

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
302.4 302.1518 3.57 5 80.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.56 - 3.52 3.51 2 22 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL52. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HCZKYJDFEPMADG-UHFFFAOYSA-N
PubChem SID: 104171200 SID: 124880893 SID: 144212488 SID: 50105253 SID: 50105254 SID: 70634 SID: 855767
Wikipedia Nordihydroguaiaretic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL52



ACToR 500-38-9 27686-84-6 1413-68-9
Atlas nordihydroguaiaretic acid
BindingDB 32020
Brenda 205109 926 55740 220065 107574 155081
ChEBI 7625
eMolecules 530023
EPA CompTox Dashboard DTXSID5022437
Guide to Pharmacology 4265
IBM Patent System 0F4F847F8E4586E9C1484EEFADD73AEB
LINCS LSM-6507
Mcule MCULE-7119316381
Metabolights MTBLC7625
MolPort MolPort-001-793-905
Nikkaji J9.195B
NMRShiftDB 20208720
PubChem 4534
PubChem: Thomson Pharma 14800563
SureChEMBL SCHEMBL135976

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