Summary

IMPPAT Phytochemical identifier: IMPHY000272

Phytochemical name: Multifloroside

Synonymous chemical names:
multifloroside

External chemical identifiers:
CID:10919492, ZINC:ZINC000162063889, MolPort-039-101-207

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Chemical structure information

SMILES:
OC/C=C1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OCCc1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C32H38O16/c33-8-5-18-19(13-26(39)44-9-6-16-1-3-21(35)23(37)11-16)20(30(43)45-10-7-17-2-4-22(36)24(38)12-17)15-46-31(18)48-32-29(42)28(41)27(40)25(14-34)47-32/h1-5,11-12,15,19,25,27-29,31-38,40-42H,6-10,13-14H2/b18-5+/t19-,25+,27+,28-,29+,31-,32-/m0/s1

InChIKey:
OEWYUGADRFSLPO-DXEULEDZSA-N

DeepSMILES:
OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O)))))))))))C=O)OCCcccccc6)O))O))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(OC2CCCCO2)OC=C(C(=O)OCCc2ccccc2)C1CC(=O)OCCc1ccccc1

Scaffold Graph/Node level:
CC1C(OC2CCCCO2)OCC(C(O)OCCC2CCCCC2)C1CC(O)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)CC1C(C)C(CC2CCCCC2)CCC1C(C)CCCC1CCCCC1

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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: 1.547

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Chemical structure download