Summary

IMPPAT Phytochemical identifier: IMPHY001592

Phytochemical name: Asparanin D

Synonymous chemical names:
asparanin d

External chemical identifiers:
CID:158595

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC3CCC4(C(C3)CCC3C4CCC4(C3CC3C4C(C)C4(O3)CCC(CO4)C)C)C)OC(C(C2O)OC2OCC(C(C2O)O)O)COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-46-40(60)37(57)35(55)30(16-51)67-46)41(61)42(69-45-38(58)34(54)28(52)18-62-45)31(68-47)19-63-44-39(59)36(56)33(53)22(3)65-44/h20-47,51-61H,6-19H2,1-5H3

InChIKey:
FFAHEGKVGQPZOA-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))OCCC6O))OCOCCCC6O))O))O)))))))COCOCC)CCC6O))O))O))))))))))))CCC6O))O))O

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)C(OC3CCCCO3)CC2OC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)CC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)CC2CC2CCCCC2)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: 2.341

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Chemical structure download