Summary

IMPPAT Phytochemical identifier: IMPHY000866

Phytochemical name: 5Alpha-Epoxyalantolactone

Synonymous chemical names:
5alpha-epoxyalantolactone

External chemical identifiers:
CID:474521, ChEMBL:CHEMBL2332657, ChEBI:65856, ZINC:ZINC000004073386

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H](C1=C)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C

InChI:
InChI=1S/C15H20O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,14+,15-/m0/s1

InChIKey:
YIQKVCDNUFDAHB-HKKVUVRFSA-N

DeepSMILES:
O=CO[C@H][C@@H]C5=C))[C@@H]O[C@]3[C@]C7)C)CCC[C@@H]6C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCCCC34OC4C12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CCCCC34OC4C21

Scaffold Graph level:
CC1CC2CC3CCCCC34CC4C2C1C

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.271

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Chemical structure download