Summary

IMPPAT Phytochemical identifier: IMPHY004230

Phytochemical name: Roseoside

Synonymous chemical names:
(6s,9r)-roseoside, roseoside

External chemical identifiers:
CID:9930064, ChEMBL:CHEMBL482383, ZINC:ZINC000031154891, FDASRS:BOE4GN3B64, MolPort-035-706-262

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1

InChIKey:
SWYRVCGNMNAFEK-MHXFFUGFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))C)))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(C=CCOC2CCCCO2)CC1

Scaffold Graph/Node level:
OC1CCC(CCCOC2CCCCO2)CC1

Scaffold Graph level:
CC1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 2.7

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Chemical structure download