Summary

IMPPAT Phytochemical identifier: IMPHY001615

Phytochemical name: Asparoside C

Synonymous chemical names:
asparoside c

External chemical identifiers:
CID:158598

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC3CCC4(C(C3)CCC3C4CCC4(C3CC3C4C(C)C(O3)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)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/C57H96O27/c1-22(19-74-51-45(70)41(66)38(63)32(17-58)79-51)9-14-57(73-6)23(2)35-31(84-57)16-29-27-8-7-25-15-26(10-12-55(25,4)28(27)11-13-56(29,35)5)78-54-49(83-53-46(71)42(67)39(64)33(18-59)80-53)47(72)48(82-52-43(68)37(62)30(60)20-75-52)34(81-54)21-76-50-44(69)40(65)36(61)24(3)77-50/h22-54,58-72H,7-21H2,1-6H3

InChIKey:
GIZZBNSMEBLASA-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)OC))CCCCOCOCCO))CCC6O))O))O)))))))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:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OC(COC6CCCCO6)C(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CC(CCC8CCCCC8)C(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)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: Furostane steroids

NP-Likeness score: 1.972

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Chemical structure download