Summary

IMPPAT Phytochemical identifier: IMPHY008325

Phytochemical name: Javanicinoside D

Synonymous chemical names:
javanicinoside d

External chemical identifiers:
CID:101618822, ZINC:ZINC000255258496

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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)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H42O12/c1-25-11(6-7-12(35-4)22(25)33)8-15-26(2)14(27(3,34)23(36-5)20(32)21(25)26)9-16(38-15)39-24-19(31)18(30)17(29)13(10-28)37-24/h7,11,13-21,23-24,28-32,34H,6,8-10H2,1-5H3/t11-,13-,14-,15-,16+,17-,18+,19-,20+,21-,23-,24+,25+,26-,27+/m1/s1

InChIKey:
PEGCXGNQYFJZJU-ARGVZPBWSA-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)))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(OC)C(C)=O, CO, COC, 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: 2.842

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Chemical structure download