Summary

IMPPAT Phytochemical identifier: IMPHY002871

Phytochemical name: Alyxialactone

Synonymous chemical names:
alyxialactone

External chemical identifiers:
CID:14194343, ZINC:ZINC000049601380, MolPort-019-937-130

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Chemical structure information

SMILES:
OC[C@@H]1C(=O)OC[C@H]2[C@@H]1C[C@@H]([C@@H]2C)O

InChI:
InChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1

InChIKey:
DYRWCEDTDIXFOD-ZEBDFXRSSA-N

DeepSMILES:
OC[C@@H]C=O)OC[C@H][C@@H]6C[C@@H][C@@H]5C))O

Functional groups:
CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC2CO1

Scaffold Graph/Node level:
OC1CC2CCCC2CO1

Scaffold Graph level:
CC1CCC2CCCC2C1

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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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.199

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Chemical structure download