Summary

IMPPAT Phytochemical identifier: IMPHY007563

Phytochemical name: Acetylsoyasaponin A6

Synonymous chemical names:
acetylsoyasaponin a6

External chemical identifiers:
CID:14186223

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Chemical structure information

SMILES:
OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(C(C1OC1OCC(C(C1O)OC1OCC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)O)O)(C)C)C)C)C)OC1OC(C(=O)O)C(C(C1OC1OCC(C(C1O)O)O)O)O

InChI:
InChI=1S/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-48-38(67)35(64)29(62)20-72-48/h11,28-46,48-51,58,62-69H,12-23H2,1-10H3,(H,70,71)

InChIKey:
NYYNWFSJUAJYCV-UHFFFAOYSA-N

DeepSMILES:
OCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6OCOCCCC6O))OCOCCCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O))C)C))))C)))))))))C)))))C))))OCOCC=O)O))CCC6OCOCCCC6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.124

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Chemical structure download