Summary

IMPPAT Phytochemical identifier: IMPHY012325

Phytochemical name: Odoroside F

Synonymous chemical names:
odoroside f, odoroside f(graciloside)

External chemical identifiers:
CID:120681

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Chemical structure information

SMILES:
COC1C(OC2OC(CO)C(C(C2O)O)O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C

InChI:
InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3

InChIKey:
NBMKMJSSZYZNRL-UHFFFAOYSA-N

DeepSMILES:
COCCOCOCCO))CCC6O))O))O))))))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6O))C

Functional groups:
CC1=CC(=O)OC1, CO, COC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.813

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Chemical structure download