Summary

IMPPAT Phytochemical identifier: IMPHY010587

Phytochemical name: (3R,5R,8Z)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one

Synonymous chemical names:
zederone

External chemical identifiers:
CID:101286196

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Chemical structure information

SMILES:
C/C/1=C/CC[C@@]2(C)O[C@H]2C(=O)c2c(C1)occ2C

InChI:
InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15+/m0/s1

InChIKey:
CVIVANCKIBYAOP-HBXAWUERSA-N

DeepSMILES:
C/C=C/CC[C@@]C)O[C@H]3C=O)ccC%11)occ5C

Functional groups:
C/C=C(C)C, cC(=O)[C@@H]1O[C@@]1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccoc2CC=CCCC2OC12

Scaffold Graph/Node level:
OC1C2CCOC2CCCCCC2OC21

Scaffold Graph level:
CC1C2CCCC2CCCCCC2CC21

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.268

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Chemical structure download