Summary

IMPPAT Phytochemical identifier: IMPHY005722

Phytochemical name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]oxane-3,4,5-triol

Synonymous chemical names:
fpeniculoside viiis

External chemical identifiers:
CID:20055979

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC3CC(C2(C)OC3(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H28O8/c1-15(2)7-4-9(18)16(3,24-15)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7?,8-,9?,10?,11-,12+,13-,14+,16?/m1/s1

InChIKey:
YOOVLDBPAMVHGW-KSASIQNNSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCCCC6C)OC6C)C))))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CC3CCC2OC3)OC1

Scaffold Graph/Node level:
C1CCC(OC2CC3CCC2OC3)OC1

Scaffold Graph level:
C1CCC(CC2CC3CCC2CC3)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: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.898

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Chemical structure download