Summary

IMPPAT Phytochemical identifier: IMPHY002498

Phytochemical name: Curculigosaponin E

Synonymous chemical names:
curculigo saponin e, curculigosaponin e

External chemical identifiers:
CID:101618898

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C47H78O18/c1-20(2)22(50)9-8-21(3)31-24(61-40-37(58)32(53)23(51)18-60-40)14-44(6)28-11-10-27-43(4,5)30(12-13-46(27)19-47(28,46)29(52)15-45(31,44)7)64-42-39(36(57)34(55)26(17-49)63-42)65-41-38(59)35(56)33(54)25(16-48)62-41/h20-21,23-42,48-49,51-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,44+,45-,46-,47+/m1/s1

InChIKey:
FJMIDXCZQPQKPL-XYKMCVLMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CCC=O)CC)C)))))C)))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CC3CCC45CC46CCC(OC4OCCCC4OC4CCCCO4)CC6CCC5C3C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CC3CCC45CC46CCC(OC4OCCCC4OC4CCCCO4)CC6CCC5C3C2)OC1

Scaffold Graph level:
C1CCC(CC2CC3CCC45CC46CCC(CC4CCCCC4CC4CCCCC4)CC6CCC5C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.382

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Chemical structure download