Summary

IMPPAT Phytochemical identifier: IMPHY009778

Phytochemical name: 1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene

Synonymous chemical names:
2.4(10)-thujadiene, dehydrosabinene, thuja- 2,4(10)-diene, thuja-2,4(10)-diene, thuja-2,4(10)-tiene, thuja-2,4-(10)-diene

External chemical identifiers:
CID:524198, SureChEMBL:SCHEMBL14837187

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Chemical structure information

SMILES:
CC(C12C=CC(=C)C2C1)C

InChI:
InChI=1S/C10H14/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7,9H,3,6H2,1-2H3

InChIKey:
LBVRQJWOZIMWNY-UHFFFAOYSA-N

DeepSMILES:
CCCC=CC=C)C5C6))))))C

Functional groups:
C=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CC2CC12

Scaffold Graph/Node level:
CC1CCC2CC12

Scaffold Graph level:
CC1CCC2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 2.67

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Chemical structure download