Summary

IMPPAT Phytochemical identifier: IMPHY003330

Phytochemical name: Daucene

Synonymous chemical names:
4,8-daucadiene, daucene, daucene*

External chemical identifiers:
CID:177773, SureChEMBL:SCHEMBL21643619

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Chemical structure information

SMILES:
CC1=CCC2(C(=C(CC2)C(C)C)CC1)C

InChI:
InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3

InChIKey:
MGMBZNCFUFRSSP-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=CCC5))CC)C)))CC7)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCC=C2CC1

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: Daucane sesquiterpenoids

NP-Likeness score: 3.058

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Chemical structure download