Summary

IMPPAT Phytochemical identifier: IMPHY003752

Phytochemical name: (+)-Isonootkatone

Synonymous chemical names:
(+)-alpha-vetivone, alpha-vetivene, alpha-vetivone

External chemical identifiers:
CID:6427072

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Chemical structure information

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

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

InChIKey:
NIIPDXITZPFFTE-IAQYHMDHSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2=CC(=O)CCC2C1

Scaffold Graph/Node level:
CC1CCC2CC(O)CCC2C1

Scaffold Graph level:
CC1CCC2CC(C)CCC2C1

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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: 2.644

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Chemical structure download