Summary

IMPPAT Phytochemical identifier: IMPHY001659

Phytochemical name: Asparoside D

Synonymous chemical names:
asparoside d

External chemical identifiers:
CID:158597

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC3CCC4(C(C3)CCC3C4CCC4(C3CC3C4C(C)C(O3)(O)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/C56H94O27/c1-21(18-73-50-44(69)40(65)37(62)31(16-57)78-50)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-53-48(82-52-45(70)41(66)38(63)32(17-58)79-52)46(71)47(81-51-42(67)36(61)29(59)19-74-51)33(80-53)20-75-49-43(68)39(64)35(60)23(3)76-49/h21-53,57-72H,6-20H2,1-5H3

InChIKey:
HAHSDJYFFKOLFV-UHFFFAOYSA-N

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

Functional groups:
CO, COC(C)(C)O, 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: 1.96

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Chemical structure download