Summary

IMPPAT Phytochemical identifier: IMPHY013008

Phytochemical name: Hosenkoside M

Synonymous chemical names:
hosenkoside m

External chemical identifiers:
CID:10396409, MolPort-039-338-331

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C53H90O24/c1-23(19-69-45-41(66)37(62)34(59)27(16-54)73-45)26-8-13-53(22-71-26)15-14-51(4)24(44(53)68)6-7-31-49(2)11-10-32(76-48-43(39(64)36(61)29(18-56)75-48)77-46-40(65)33(58)25(57)20-70-46)50(3,30(49)9-12-52(31,51)5)21-72-47-42(67)38(63)35(60)28(17-55)74-47/h23-48,54-68H,6-22H2,1-5H3/t23-,24+,25+,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+/m0/s1

InChIKey:
NACOJBQGIGOFFX-FOFPIWDISA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))))))))))C)))))C))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1

Scaffold Graph/Node level:
C1CCC(OCCC2CCC3(CCC4C(CCC5C4CCC4C(COC6CCCCO6)C(OC6OCCCC6OC6CCCCO6)CCC45)C3)CO2)OC1

Scaffold Graph level:
C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C2CCC2C(CCC5CCCCC5)C(CC5CCCCC5CC5CCCCC5)CCC24)C3)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: 1.965

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Chemical structure download