Summary

IMPPAT Phytochemical identifier: IMPHY005660

Phytochemical name: Oleanoside E

Synonymous chemical names:
araloside a, chikusetsusaponin 4, chikusetsusaponin iv

External chemical identifiers:
CID:197091

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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]([C@@H]([C@H]1O)O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O

InChI:
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25?,26?,27?,28-,29+,30+,31-,32-,33-,34-,35+,36+,38+,39+,40+,44+,45-,46-,47+/m1/s1

InChIKey:
KQSFNXMDCOFFGW-UGBTYEQWSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@H]O[C@@H][C@@H][C@H]6O))O))OCCC[C@]CC6C)C))CC[C@@]C6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCC(OC6CCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCC(OC6CCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCC6)CC5)CC4CCC3C1CC2

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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: 2.318

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Chemical structure download