Summary

IMPPAT Phytochemical identifier: IMPHY002596

Phytochemical name: Multiroside

Synonymous chemical names:
multiroside

External chemical identifiers:
CID:14781477, ZINC:ZINC000255220708

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

InChI:
InChI=1S/C31H42O19/c1-44-28(43)16-12-46-29(50-31-27(42)25(40)23(38)20(11-34)49-31)14(4-6-32)15(16)9-21(36)45-7-5-13-2-3-18(17(35)8-13)47-30-26(41)24(39)22(37)19(10-33)48-30/h2-4,8,12,15,19-20,22-27,29-35,37-42H,5-7,9-11H2,1H3/b14-4+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1

InChIKey:
JBLZDDRRTGNIBO-JNNYOZJSSA-N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCCc2ccc(OC3CCCCO3)cc2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCCC2CCC(OC3CCCCO3)CC2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCCC1CCC(CC2CCCCC2)CC1)CC1CCCC(CC2CCCCC2)C1C

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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: 1.622

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Chemical structure download