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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL429023
CHEMBL429023
Compound Name ROTENONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22O6

Additional synonyms for CHEMBL429023 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C
Standard InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-1 ...
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Standard InChI Key JUVIOZPCNVVQFO-HBGVWJBISA-N

Structural Alerts

There are 4 structural alerts for CHEMBL429023. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL429023

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
394.4 394.1416 3.93 3 63.22 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.03 4.03 2 29 0.74

Compound Cross References

IRAC D - ENERGY METABOLISM
D21 - MITOCHONDRIAL COMPLEX I ELECTRON TRANSPORT INHIBITORS
D2121B - ROTENONE
D2121B1 - ROTENONE
ChemSpider ChemSpider:JUVIOZPCNVVQFO-HBGVWJBISA-N
PubChem SID: 104171353 SID: 11113277 SID: 124883112 SID: 144204370 SID: 144209102 SID: 144211012 SID: 170466816 SID: 26753651 SID: 26753652 SID: 50107017 SID: 50107018 SID: 50107019 SID: 85231344 SID: 87142 SID: 90340839
Wikipedia Rotenone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL429023



ACToR 12679-58-2 83-79-4
Atlas rotenone
BindingDB 50135527
ChEBI 28201
eMolecules 30157212 510195
FDA SRS 03L9OT429T
Human Metabolome Database HMDB34436
IBM Patent System 83B1CB58749E27A8E07169016A3A4CFF
KEGG Ligand C07593
LINCS LSM-5260
Mcule MCULE-7415617623 MCULE-7287067191
MolPort MolPort-002-507-351
Nikkaji J108.000H
PubChem 6758
PubChem: Thomson Pharma 15223194
SureChEMBL SCHEMBL42253
ZINC ZINC03860715

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