Summary

IMPPAT Phytochemical identifier: IMPHY009727

Phytochemical name: Isothujanol

Synonymous chemical names:
isothujanol

External chemical identifiers:
CID:12558032

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Chemical structure information

SMILES:
OC[C@H]1CC[C@]2([C@@H]1C2)C(C)C

InChI:
InChI=1S/C10H18O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h7-9,11H,3-6H2,1-2H3/t8-,9-,10-/m1/s1

InChIKey:
CUEPRUIGEZADHM-OPRDCNLKSA-N

DeepSMILES:
OC[C@H]CC[C@][C@@H]5C3))CC)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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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: 2.89

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Chemical structure download