Summary

IMPPAT Phytochemical identifier: IMPHY010634

Phytochemical name: Loniceroside A

Synonymous chemical names:
loniceroside a

Chemical structure information

SMILES:
O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl

InChI:
InChI=1S/C17H24O10.C15H16Cl3N3O2/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17;1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3;3,5,8-10H,2,4,6-7H2,1H3/t8-,9+,11-,12-,13+,14-,16+,17+;/m1./s1

InChIKey:
UBWGVHRULWRZGF-DMYJQGTGSA-N

DeepSMILES:
O=CC[C@H][C@@H]C=C))[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O.CCCNC=O)ncncc5))))))CCOccCl)cccc6Cl)))Cl

Functional groups:
C=CC, CC=O, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cCl, cOC, cn(c)C(=O)N(C)C, cnc

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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: 0.92

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Chemical structure download