Summary

IMPPAT Phytochemical identifier: IMPHY008323

Phytochemical name: Javanicinoside C

Synonymous chemical names:
javanicinoside c

External chemical identifiers:
CID:102060703, ZINC:ZINC000255276249

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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(C4=O)OC)C)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H38O11/c1-11-13-9-17(38-25-20(31)19(30)18(29)15(10-28)36-25)37-16-8-12-6-7-14(34-4)24(33)26(12,2)23(27(13,16)3)21(32)22(11)35-5/h7,12-13,15-20,23,25,28-31H,6,8-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19+,20-,23-,25+,26+,27-/m1/s1

InChIKey:
WKBZETPLWPOXJH-HDPANMDRSA-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=CC6=O))OC)))C)))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OC(OC4CCCCO4)CC4C=CC(=O)C(C12)C43

Scaffold Graph/Node level:
OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(O)C(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C)C(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: 2.764

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Chemical structure download