Summary

IMPPAT Phytochemical identifier: IMPHY009620

Phytochemical name: Cinncassiol D1 glucoside

Synonymous chemical names:
cinncassiol d1 glucoside

External chemical identifiers:
CID:131751606, ChEBI:168509

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Chemical structure information

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

InChI:
InChI=1S/C26H42O10/c1-11(9-34-21-19(30)18(29)17(28)14(8-27)35-21)13-7-15-22(2)10-25(32)24(13,4)26(15,33)20(36-25)16-12(22)5-6-23(16,3)31/h11-21,27-33H,5-10H2,1-4H3

InChIKey:
WJAZMOBIGFGGIP-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCCC5C)CO)OC5CCC9C7)C))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: 2.614

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Chemical structure download