Summary

IMPPAT Phytochemical identifier: IMPHY001898

Phytochemical name: Shinjulactone H

Synonymous chemical names:
1-ketone-chaparrolide, shinjulactone h

External chemical identifiers:
CID:12305842, ZINC:ZINC000238758930

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@@H](C3=O)O)C)C)O

InChI:
InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17,21,23H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,19-,20+/m1/s1

InChIKey:
HSTCACQRSLZQHZ-GZPFNNFFSA-N

DeepSMILES:
O=CO[C@@H]C[C@H][C@H]C)C[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@H]C)[C@@H]C6=O))O))))C)))C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC(=O)C3C4C(=O)CCCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23

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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: 3.136

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Chemical structure download