Summary

IMPPAT Phytochemical identifier: IMPHY007561

Phytochemical name: Soyasaponin Aa

Synonymous chemical names:
acetylsoyasaponin a4

External chemical identifiers:
CID:14186205

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Chemical structure information

SMILES:
OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)C(C2OC2OCC(C(C2O)OC2OCC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)O)O)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82)

InChIKey:
KBGJRGWLUHSDLW-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6OCOCCCC6O))OCOCCCC6OC=O)C))))OC=O)C))))OC=O)C)))))))))O)))))))O)))))C)))))))))C)))))C)))))))))CCC6O))O))OCOCCO))CCC6O))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(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6CC6CCCCC6)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: 1.969

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Chemical structure download