Summary

IMPPAT Phytochemical identifier: IMPHY007027

Phytochemical name: Chinenoside I

Synonymous chemical names:
chinenoside i

External chemical identifiers:
CID:73817575

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Chemical structure information

SMILES:
OCC1OC(OCC(CCC2(O)OC3C(C2C)C2(C(C3)C3CC(=O)C4C(C3CC2)(C)CCC(C4)OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)OC2OCC(C(C2O)O)O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h19-25,27-46,50,52-63H,5-18H2,1-4H3

InChIKey:
JLPOKVNPMNEDMF-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCO)OCCC5C))CCC5)CCC=O)CCC6CC%10)))C)CCCC6)OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))))))))))C))))))))C))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CC(CCCCOC5CCCCO5)OC4CC32)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CC(CCCCOC5CCCCO5)OC4CC32)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12

Scaffold Graph level:
CC1CC2C(CCC3C4CC(CCCCCC5CCCCC5)CC4CC32)C2CCC(CC3CCC(CC4CCCCC4)C(CCC4CCCCC4)C3)CC12

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids, Spirostane steroids

NP-Likeness score: 2.168

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Chemical structure download