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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL446299
CHEMBL446299
Compound Name NOOTKATONE
ChEMBL Synonyms Nootkatone | (+)-Nootkatone
Max Phase 0
Trade Names
Molecular Formula C15H22O

Additional synonyms for CHEMBL446299 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(=C)C
Standard InChI InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9- ...
Download InChI
Standard InChI Key WTOYNNBCKUYIKC-JMSVASOKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL446299

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
218.3 218.1671 3.75 1 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.77 3.77 0 16 0.61

Structural Alerts

There are 4 structural alerts for CHEMBL446299. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WTOYNNBCKUYIKC-JMSVASOKSA-N
PubChem SID: 144212702
Wikipedia Nootkatone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL446299



ChEBI 81377
eMolecules 530015
EPA CompTox Dashboard DTXSID8047050
FDA SRS IZ2Y119N4J
IBM Patent System 207742C5F6B6C5B054D56FF076D172CB
KEGG Ligand C17914
Mcule MCULE-8690639813
Metabolights MTBLC81377
MolPort MolPort-002-507-478
Nikkaji J14.286G
PubChem 1268142
PubChem: Thomson Pharma 15195898 16932564
SureChEMBL SCHEMBL110855
ZINC ZINC000001081321

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