Summary

IMPPAT Phytochemical identifier: IMPHY008642

Phytochemical name: Macrophylloside

Synonymous chemical names:
macrophylloside

External chemical identifiers:
CID:101118343

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](OC2O[C@H]3OC[C@]4(C2C([C@@H]3C(=O)OC)C=C4)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C17H24O11/c1-24-13(22)8-6-2-3-17(23)5-25-14(8)27-15(9(6)17)28-16-12(21)11(20)10(19)7(4-18)26-16/h2-3,6-12,14-16,18-21,23H,4-5H2,1H3/t6?,7-,8+,9?,10-,11+,12-,14+,15?,16+,17+/m0/s1

InChIKey:
YFEOPJWHUMIDGW-PZEGGROTSA-N

DeepSMILES:
OC[C@@H]O[C@H]OCO[C@H]OC[C@]C7C[C@@H]7C=O)OC))))C=C5))))O))))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3OCC1C2C(OC1CCCCO1)O3

Scaffold Graph/Node level:
C1CCC(OC2OC3CC4CCC(CO3)C42)OC1

Scaffold Graph level:
C1CCC(CC2CC3CCC4CCC(C3)C42)CC1

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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: Iridoids monoterpenoids

NP-Likeness score: 2.702

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Chemical structure download