Summary

IMPPAT Phytochemical identifier: IMPHY015460

Phytochemical name: 4-methoxy-4,7-dimethyl-1-propan-2-yl-2,3-dihydro-1H-naphthalene

Synonymous chemical names:
9-methoxy calamenene

External chemical identifiers:
CID:593959

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Chemical structure information

SMILES:
COC1(C)CCC(c2c1ccc(c2)C)C(C)C

InChI:
InChI=1S/C16H24O/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h6-7,10-11,13H,8-9H2,1-5H3

InChIKey:
OWWZCXGTFKJCMP-UHFFFAOYSA-N

DeepSMILES:
COCC)CCCcc6cccc6)C))))))CC)C

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Cadinane sesquiterpenoids

NP-Likeness score: 1.583

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Chemical structure download