Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001170

Phytochemical name: Nootkatone

Synonymous chemical names:
nootkatone, (+)nootkatone, nootktatone, (+)-nootkatone, Nootkatone, notkatone, nootaktone

External chemical identifiers:
CID:CID_1268142, ChEMBL:CHEMBL446299, ChEBI:CHEBI:81377, ZINC:ZINC000001081321, FDASRS:3K3OKV2A5A, SureChEMBL:SCHEMBL110855, MolPort-002-507-478

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Chemical structure information

SMILES:
O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C

InChI:
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1

InChIKey:
WTOYNNBCKUYIKC-JMSVASOKSA-N

DeepSMILES:
O=CC[C@@H]C)[C@]C=C6)CC[C@H]C6)C=C)C))))))C

Functional groups:
CC(=O)C=C(C)C, C=C(C)C

Link to spectral information:
MSBNK-LCSB-LU071501, MSBNK-LCSB-LU071502, MSBNK-LCSB-LU071503, MSBNK-LCSB-LU071504, MSBNK-LCSB-LU071505, MSBNK-LCSB-LU071506

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2CC1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids

NP-Likeness score: 2.684

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Chemical structure download