Summary

IMPPAT Phytochemical identifier: IMPHY010762

Phytochemical name: Soyasaponin a5

Synonymous chemical names:
soyasaponin a5

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@H]2O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C52H84O23/c1-47(2)16-22-21-8-9-27-49(4)12-11-28(71-46-39(33(61)32(60)38(73-46)42(66)67)74-45-35(63)31(59)30(58)25(17-53)70-45)50(5,20-54)26(49)10-13-52(27,7)51(21,6)15-14-48(22,3)41(40(47)65)75-44-36(64)37(24(56)19-69-44)72-43-34(62)29(57)23(55)18-68-43/h8,22-41,43-46,53-65H,9-20H2,1-7H3,(H,66,67)/t22?,23-,24+,25-,26?,27?,28?,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40+,41-,43+,44+,45+,46-,48-,49+,50-,51?,52-/m1/s1

InChIKey:
OJWHMUYCAOTQRN-NBRURRPSSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@H]6O))O))C=O)O))))OCCC[C@]C[C@@]6C)CO)))CC[C@@]C6CC=CC6C)CC[C@@]C6CCC)C)[C@H][C@H]6O[C@@H]OC[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O)))))C)))))))))C)))))C)))))))))[C@@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](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: 2.303

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Chemical structure download