Summary

IMPPAT Phytochemical identifier: IMPHY010779

Phytochemical name: Hosenkoside E

Synonymous chemical names:
hosenkoside e

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@@H](OC2)[C@@H](CO)C)C)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/C42H72O15/c1-21(16-43)23-8-13-42(20-53-23)15-14-40(4)22(35(42)52)6-7-27-38(2)11-10-28(39(3,19-46)26(38)9-12-41(27,40)5)56-37-34(32(50)30(48)25(18-45)55-37)57-36-33(51)31(49)29(47)24(17-44)54-36/h21-37,43-52H,6-20H2,1-5H3/t21-,22-,23-,24-,25-,26?,27?,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-/m1/s1

InChIKey:
QVZJCWCQCUEFLB-PIUNBEHOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]C[C@]6C)CO)))CC[C@@]C6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@@H]OC6))[C@@H]CO))C)))))))))))))C)))))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:
CO, COC, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC6(CCCOC6)CC5CCC34)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC6(CCCOC6)CC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCC6(CCCCC6)CC5CCC34)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: Oleanane triterpenoids

NP-Likeness score: 2.544

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Chemical structure download