Summary

IMPPAT Phytochemical identifier: IMPHY016037

Phytochemical name: trans-4-Methoxythujane

Synonymous chemical names:
trans-4-methoxythujane

External chemical identifiers:
CID:129845680, ChEBI:167333

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Chemical structure information

SMILES:
COC1(C)CC[C@]2([C@H]1C2)C(C)C

InChI:
InChI=1S/C11H20O/c1-8(2)11-6-5-10(3,12-4)9(11)7-11/h8-9H,5-7H2,1-4H3/t9-,10?,11+/m0/s1

InChIKey:
SCWGDYORLGVQND-KHUXNXPUSA-N

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

Functional groups:
COC

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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: 3.001

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Chemical structure download