Summary

IMPPAT Phytochemical identifier: IMPHY010641

Phytochemical name: Saponin C

Synonymous chemical names:
saponin c, saponin c'

Chemical structure information

SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@H]([C@@H]1O)C

InChI:
InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)32(52)26(19-47)59-37)34(54)38(58-22)62-36-31(51)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1

InChIKey:
XCTJSYZFNWZAES-UXDKCJHBSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))O[C@H][C@@H]6O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCO5)CCO4)CCC3C2C1

Scaffold Graph/Node level:
C1COC(OC2CCOC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)C1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.734

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Chemical structure download