Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002151

Phytochemical name: Thujopsene

Synonymous chemical names:
Thujopsene, cis-thujopsene, thoujopsene, thujopsene, thujopsene (widdrene)

External chemical identifiers:
CID:CID_442402, ChEBI:CHEBI:9578, ZINC:ZINC000008234295, FDASRS:E116U47P7N, SureChEMBL:SCHEMBL5027015

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Chemical structure information

SMILES:
CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C

InChI:
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1

InChIKey:
WXQGPFZDVCRBME-QEJZJMRPSA-N

DeepSMILES:
CC=CC[C@][C@@][C@H]6C3))CC)C)CCC6)))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC23CCCCC3C1

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: Thujopsane sesquiterpenoids

NP-Likeness score: 3.18

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Chemical structure download