Summary

IMPPAT Phytochemical identifier: IMPHY012908

Phytochemical name: Thujopsadiene

Synonymous chemical names:
thujopsadiene

External chemical identifiers:
CID:6428961

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Chemical structure information

SMILES:
CC1=CCC2(C3(C1C3)C(C)(C)C=CC2)C

InChI:
InChI=1S/C15H22/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h5-7,12H,8-10H2,1-4H3

InChIKey:
HIRCZOSUMSSTDU-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6C3))CC)C)C=CC6)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC23CC2C=CCC3C1

Scaffold Graph/Node level:
C1CCC23CC2CCCC3C1

Scaffold Graph level:
C1CCC23CC2CCCC3C1

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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: Humulane sesquiterpenoids

NP-Likeness score: 2.908

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Chemical structure download