Summary

IMPPAT Phytochemical identifier: IMPHY011039

Phytochemical name: 3,7-Guaiadiene

Synonymous chemical names:
3,7-guaiadiene

External chemical identifiers:
CID:91747903

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Chemical structure information

SMILES:
CC1=CCC2C1CC(=CCC2C)C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h6-7,10-11,14-15H,5,8-9H2,1-4H3

InChIKey:
YOIKPWLIIDGZLM-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC5CC=CCC7C))))CC)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2C=CCC2CC1

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: Cadinane sesquiterpenoids, Guaiane sesquiterpenoids

NP-Likeness score: 2.074

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Chemical structure download