Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017947

Phytochemical name: Laurene

Synonymous chemical names:
Laurene

External chemical identifiers:
CID:CID_494395

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Chemical structure information

SMILES:
CC1C(=C)CCC1(C)c1ccc(cc1)C

InChI:
InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8,13H,2,9-10H2,1,3-4H3

InChIKey:
HEVGGTGPGPKZHF-UHFFFAOYSA-N

DeepSMILES:
CCC=C)CCC5C)cccccc6))C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(c2ccccc2)C1

Scaffold Graph/Node level:
CC1CCC(C2CCCCC2)C1

Scaffold Graph level:
CC1CCC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Toluenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Laurane sesquiterpenoids

NP-Likeness score: 1.271

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Chemical structure download