Summary

IMPPAT Phytochemical identifier: IMPHY008335

Phytochemical name: Javanicinoside E

Synonymous chemical names:
javanicinoside e

External chemical identifiers:
CID:15127595, ZINC:ZINC000255232670

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Chemical structure information

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

InChI:
InChI=1S/C37H52O14/c1-8-16(2)33(45)48-21-13-35(4,31(43)18-10-25(39)47-15-18)23-12-26(51-34-29(42)28(41)27(40)22(14-38)49-34)50-24-11-19-17(3)9-20(46-7)32(44)36(19,5)30(21)37(23,24)6/h8-9,17-19,21-24,26-30,34,38,40-42H,10-15H2,1-7H3/b16-8+/t17-,18+,19+,21-,22-,23+,24-,26+,27-,28+,29-,30-,34+,35-,36+,37-/m1/s1

InChIKey:
METUZLXRIWHMAA-PUPKVWQFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@]C)C[C@H]6OC=O)/C=C/C))/C))))))C=O)[C@@H]COC=O)C5))))))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(C(=O)C2CCC3C4C(=O)C=CCC4CC4OC(OC5CCCCO5)CC2C43)CO1

Scaffold Graph/Node level:
OC1CC(C(O)C2CCC3C4C(O)CCCC4CC4OC(OC5CCCCO5)CC2C43)CO1

Scaffold Graph level:
CC1CCC(C(C)C2CCC3C4C(C)CCCC4CC4CC(CC5CCCCC5)CC2C43)C1

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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: 2.988

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Chemical structure download