Summary

IMPPAT Phytochemical identifier: IMPHY006743

Phytochemical name: (1S,2R,4R,7R,11S)-7-hydroperoxy-4-methyl-8,12-dimethylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-13-one

Synonymous chemical names:
peroxyparthenolide

External chemical identifiers:
CID:101967013

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Chemical structure information

SMILES:
OO[C@@H]1CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CCC1=C)C(=C)C(=O)O2

InChI:
InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(16)18-12(10)13-15(3,19-13)7-6-11(8)20-17/h10-13,17H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1

InChIKey:
LVTLWUXRARHGCA-GGAZOKNXSA-N

DeepSMILES:
OO[C@@H]CC[C@@]C)O[C@@H]3[C@@H][C@@H]CCC%11=C))))C=C)C=O)O5

Functional groups:
C=C(C)C, C=C1CCOC1=O, COO, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2OC2C2OC(=O)C(=C)C2CC1

Scaffold Graph/Node level:
CC1CCCC2OC2C2OC(O)C(C)C2CC1

Scaffold Graph level:
CC1CCCC2CC2C2CC(C)C(C)C2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 4.042

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Chemical structure download