Summary

IMPPAT Phytochemical identifier: IMPHY006502

Phytochemical name: Mimengoside B

Synonymous chemical names:
mimengoside b, mimengosides b

External chemical identifiers:
CID:54586748, ChEMBL:CHEMBL1779151

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](OC)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3/t24-,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,51-,52-,53+,54+,55+/m0/s1

InChIKey:
FOSCLSOVGLTOKV-BLXPMSAXSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)CC2)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: 2.236

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Chemical structure download