Summary

IMPPAT Phytochemical identifier: IMPHY002573

Phytochemical name: Jujuboside E

Synonymous chemical names:
jujuboside e

Chemical structure information

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

InChI:
InChI=1S/C64H106O31/c1-24(2)15-26(88-57-50(81)45(76)41(72)32(19-66)90-57)16-63(8,82)37-27-9-10-35-61(6)13-12-36(60(4,5)34(61)11-14-62(35,7)64(27)17-30(37)86-23-64)92-58-53(95-56-49(80)43(74)38(69)25(3)87-56)51(29(68)21-84-58)93-59-52(94-55-47(78)39(70)28(67)20-83-55)46(77)42(73)33(91-59)22-85-54-48(79)44(75)40(71)31(18-65)89-54/h15,25-59,65-82H,9-14,16-23H2,1-8H3/t25-,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+,54+,55-,56-,57+,58-,59-,61-,62+,63-,64-/m0/s1

InChIKey:
BQSVADXFOOANST-COYTYRDNSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCCCC2C3CC4(CO3)C2CCC2C3CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC3CCC24)OC1

Scaffold Graph/Node level:
C1CCC(OCCCC2C3CC4(CO3)C2CCC2C3CCC(OC5OCCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)C5OC5CCCCO5)CC3CCC24)OC1

Scaffold Graph level:
C1CCC(CCCCC2C3CCC4(C3)C2CCC2C3CCC(CC5CCCC(CC6CC(CCC7CCCCC7)CCC6CC6CCCCC6)C5CC5CCCCC5)CC3CCC24)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: Oleanane triterpenoids

NP-Likeness score: 1.884

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Chemical structure download