Summary

IMPPAT Phytochemical identifier: IMPHY009611

Phytochemical name: Cinncassiol D2 glucoside

Synonymous chemical names:
cinncassiol d2 glucoside

External chemical identifiers:
CID:131751607, ChEBI:168309

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Chemical structure information

SMILES:
OCC1OC(OCC(C2CC3C4(C2(C)C2(O)OC4C4C(C3(C2)C)(O)CCC4(C)O)O)C)C(C(C1O)O)O

InChI:
InChI=1S/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3

InChIKey:
UPEGWQJBOXUCSZ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCCC5C)CO)OC5CCC9C7)C))O)CCC5C)O))))))))))O)))))C))))CCC6O))O))O

Functional groups:
CO, COC(C)(C)O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1

Scaffold Graph/Node level:
C1CCC(OCCC2CC3C4CC5OC(C6CCCC46)C3C25)OC1

Scaffold Graph level:
C1CCC(CCCC2CC3C4CC5CC(C6CCCC64)C3C52)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.59

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Chemical structure download