Summary

IMPPAT Phytochemical identifier: IMPHY013628

Phytochemical name: Cistanoside F

Synonymous chemical names:
cistanoside f

External chemical identifiers:
CID:101688189, ZINC:ZINC000238750855

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Chemical structure information

SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1

InChIKey:
KARNWFDIYRKBOE-BHSPTIPFSA-N

DeepSMILES:
OC[C@H][C@H][C@@H][C@H]C=O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)/C=C/cccccc6)O))O))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCOC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCOC1CCCCO1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.991

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Chemical structure download