Summary

IMPPAT Phytochemical identifier: IMPHY002760

Phytochemical name: Shinjulactone E

Synonymous chemical names:
shinjulactone e

External chemical identifiers:
CID:101320290, ZINC:ZINC000238762290

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@H](O)[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C

InChI:
InChI=1S/C20H24O8/c1-7-4-10(21)15(25)18(3)12(7)13(23)16-19-6-27-20(26,17(18)19)14(24)8(2)9(19)5-11(22)28-16/h4,9,12-17,23-26H,2,5-6H2,1,3H3/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-/m0/s1

InChIKey:
HLTSFJKBESDPAD-LELLMMGLSA-N

DeepSMILES:
O=CO[C@@H][C@H]O)[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))))C

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=CC(C)=O, CO, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OCC34C(CC5C=CC(=O)CC5C23)OC(=O)CC14

Scaffold Graph/Node level:
CC1CC2OCC34C(CC5CCC(O)CC5C23)OC(O)CC14

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4C(C)CC5CCC34C5C2C1

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.753

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Chemical structure download