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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

Structural Alerts

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

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL446299



eMolecules 530015
FDA SRS IZ2Y119N4J
IBM Patent System 207742C5F6B6C5B054D56FF076D172CB
IBM Patents US4263208 US20080171681 US7491833 US20040220074 EP1292199A2 EP2106704A1 EP1538194A1 US20050119148 US20100000552 US20080076699 US20040014985 US4330417 US7846886 EP1268457A1 EP2099421A1 EP1932532A1 US5198258 US20090118157 US6471759 US4729391 US20040077713 US6566562 US20090081140 US20040202689 WO2006120570A3 WO2008089212A1 US20070225199 US20090075859 EP2063964A1 EP1868979A1 US5097376 EP1603527B1 US5929291 EP0761664B1 US6890960 US4267067 US20080171881 EP2099421B1 US4950495 WO2006117697A1 US20030125584 US20030068295 EP0225742A2 US7112700 US4107197 US20100016197 WO2003086069A2 WO1998046786A1 EP1063229A1 US20070264217 US6239314 EP1987147A2 US4055691 US4247423 US6491747 US6184419 EP2207877A2 US20090155446 US20100267110 WO2005056803A1 WO2005021714A2 US7578298 US20090148586 US7442785 US4938985 EP0810986B1 US20030199412 WO2003025193A1 EP2046147A1 US20040023839 EP1856291A2 US20070065394 WO2009009916A1 EP0801049B1 EP2170280A2 WO2002016307A1 WO2006068276A1 US5510326 US20040048771 EP0292048A2 US5321006 US5260086 EP1944354A1 US20070087679 US4231940 EP1617812A2 US20050020459 US7622288 US6458408 US4207214 US4419280 US20060281629 US20030185956 EP2143331A2 WO2010072008A1 US6410000 EP1687069A1 US4301022 US20040157935 US20090004724
KEGG Ligand C17914
Mcule MCULE-8690639813
MolPort MolPort-002-507-478
Nikkaji J14.286G
PubChem 1268142
PubChem: Thomson Pharma 15195898 16932564
SureChEMBL SCHEMBL110855
ZINC ZINC01081321

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