Summary

IMPPAT Phytochemical identifier: IMPHY005100

Phytochemical name: Saikosaponin E

Synonymous chemical names:
saikosaponin e

External chemical identifiers:
CID:21637632, ChEMBL:CHEMBL3613720, ZINC:ZINC000255223417, SureChEMBL:SCHEMBL8156551

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41-,42+/m1/s1

InChIKey:
KQGDHYQRJRGMDG-CYMACDCKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)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: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.038

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Chemical structure download