Summary

IMPPAT Phytochemical identifier: IMPHY002699

Phytochemical name: Isoguaiene

Synonymous chemical names:
isoguaiene

External chemical identifiers:
CID:13856913, ZINC:ZINC000085826915

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Chemical structure information

SMILES:
C[C@@H]1CCC(=CC2=C(CC[C@H]12)C)C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-11,14H,5-8H2,1-4H3/t11-,14-/m1/s1

InChIKey:
HLXDFKWNOTZIEI-BXUZGUMPSA-N

DeepSMILES:
C[C@@H]CCC=CC=CCC[C@H]%105)))C))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Aromadendrane sesquiterpenoids, Guaiane sesquiterpenoids

NP-Likeness score: 2.358

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Chemical structure download