Summary

IMPPAT Phytochemical identifier: IMPHY010463

Phytochemical name: Saikosaponin f

Synonymous chemical names:
saikosaponin f

External chemical identifiers:
CID:21598300, ZINC:ZINC000255269415, SureChEMBL:SCHEMBL8161718, MolPort-039-339-145

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C48H80O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9,22,24-42,49-59H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1

InChIKey:
SXILFEBNQCRWAL-QMSHPATNSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))CO)))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)C(COC5CCCCO5)O4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC2CC2CCCCC2)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: 2.665

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Chemical structure download