Summary

IMPPAT Phytochemical identifier: IMPHY008317

Phytochemical name: Javanicinoside K

Synonymous chemical names:
javanicinoside k

External chemical identifiers:
CID:101425810

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4O)OC(=O)C)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H42O13/c1-11(30)38-24-21(34)22-26(2)12(6-7-13(37-5)23(26)35)8-16-27(22,3)15(28(24,4)36)9-17(40-16)41-25-20(33)19(32)18(31)14(10-29)39-25/h7,12,14-22,24-25,29,31-34,36H,6,8-10H2,1-5H3/t12-,14-,15-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+,27-,28+/m1/s1

InChIKey:
KBQBHYMVMGBFFD-KLDXMBQBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43

Scaffold Graph/Node level:
OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(C12)C43

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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: 2.876

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Chemical structure download