Summary

IMPPAT Phytochemical identifier: IMPHY001640

Phytochemical name: Asparanin C

Synonymous chemical names:
asparanin c

External chemical identifiers:
CID:158604

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Chemical structure information

SMILES:
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2)(C)CCC(C3)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O)C

InChI:
InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-37(52)34(49)38(59-40-35(50)32(47)27(45)17-53-40)29(58-41)18-54-39-36(51)33(48)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3

InChIKey:
QLZSPAKBIBSDEQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10)))C)CCCC6)OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CCC2CC2CCCCC2)CC1

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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: Spirostane steroids

NP-Likeness score: 2.559

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Chemical structure download