Summary

IMPPAT Phytochemical identifier: IMPHY001708

Phytochemical name: Sweroside

Synonymous chemical names:
sweroside

External chemical identifiers:
CID:161036, ChEMBL:CHEMBL456137, ChEBI:80907, ZINC:ZINC000005157983, FDASRS:I3YG76417O, SureChEMBL:SCHEMBL307117, MolPort-001-740-967

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Chemical structure information

SMILES:
C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey:
VSJGJMKGNMDJCI-ZASXJUAOSA-N

DeepSMILES:
C=C[C@H][C@@H]OC=C[C@H]6CCOC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC2CC(OC3CCCCO3)OC=C12

Scaffold Graph/Node level:
OC1OCCC2CC(OC3CCCCO3)OCC21

Scaffold Graph level:
CC1CCCC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 3.011

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Chemical structure download