Summary

IMPPAT Phytochemical identifier: IMPHY007562

Phytochemical name: Acetylsoyasaponin A5

Synonymous chemical names:
acetylsoyasaponin a5

External chemical identifiers:
CID:14186217

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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)O

InChI:
InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)

InChIKey:
ONYGLIKHHLDSEF-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))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: 2.227

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Chemical structure download