Summary

IMPPAT Phytochemical identifier: IMPHY002575

Phytochemical name: Deodarone

Synonymous chemical names:
deodarone

External chemical identifiers:
CID:14657303

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Chemical structure information

SMILES:
O=C1CC(C)(C)OC(C1)(C)C1CCC(=CC1)C

InChI:
InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(2,3)17-15/h5,12H,6-10H2,1-4H3

InChIKey:
FBZSMLWLLPEEKP-UHFFFAOYSA-N

DeepSMILES:
O=CCCC)C)OCC6)C)CCCC=CC6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOC(C2CC=CCC2)C1

Scaffold Graph/Node level:
OC1CCOC(C2CCCCC2)C1

Scaffold Graph level:
CC1CCCC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.354

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Chemical structure download