Summary

IMPPAT Phytochemical identifier: IMPHY008976

Phytochemical name: Saikosaponin C

Synonymous chemical names:
saikosaponin c

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CCC4(C([C@]3(C)CO)CCC3(C4C=CC45C3(C)C[C@@H](C3(C5CC(C)(C)CC3)CO4)O)C)C)C([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25?,26?,27?,28-,29-,30-,31+,32+,33-,34+,35+,36?,37+,38+,39+,40+,41-,43?,44-,45?,46?,47?,48?/m0/s1

InChIKey:
QEJKVPWQUWSLGH-PNSGDKOLSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CCCC[C@]6C)CO)))CCCC6C=CCC6C)C[C@@H]CC6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))C[C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CCCC(COC5CCC(OC6CCCCO6)CO5)O4)CCC3C12

Scaffold Graph/Node level:
C1CCC(OC2CCC(OCC3CCCC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)O3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CCC3CCCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C3)CC2)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: 2.72

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Chemical structure download