Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011844

Phytochemical name: methyl (5E)-5-ethylidene-4-propyl-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Synonymous chemical names:
nuezhengalaside

External chemical identifiers:
CID:CID_11968803

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Chemical structure information

SMILES:
CCCC1/C(=C\C)/C(OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H28O9/c1-4-6-10-9(5-2)17(25-8-11(10)16(23)24-3)27-18-15(22)14(21)13(20)12(7-19)26-18/h5,8,10,12-15,17-22H,4,6-7H2,1-3H3/b9-5+/t10?,12-,13+,14+,15+,17?,18+/m1/s1

InChIKey:
SDKGJLREAMABGO-BSXPSEOHSA-N

DeepSMILES:
CCCC/C=C\C))/COC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@@H]6O))O))O

Functional groups:
C/C=C1\CC(C(=O)OC)=COC1O[C@@H](C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1CCCOC1OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 2.484

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Chemical structure download