Summary

IMPPAT Phytochemical identifier: IMPHY006647

Phytochemical name: Jujuboside C

Synonymous chemical names:
jujuboside c

External chemical identifiers:
CID:71448946

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(81-53)20-76-49-42(71)39(68)35(64)28(17-60)79-49/h15,24-53,60-74H,9-14,16-22H2,1-8H3/t24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,53-,55-,56+,57-,58-,59-/m0/s1

InChIKey:
GZXHBOYNBUVMSN-YHGAVMBVSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3CC3CCCCC3)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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids, Oleanane triterpenoids

NP-Likeness score: 2.201

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Chemical structure download