Summary

IMPPAT Phytochemical identifier: IMPHY015012

Phytochemical name: Mi-saponin B

Synonymous chemical names:
mi-saponins b

External chemical identifiers:
CID:51136518, MolPort-019-937-114

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)C[C@]3(C([C@]2(C)CO)C(O)C[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C63H102O31/c1-24-34(71)37(74)39(76)51(86-24)90-44-31(70)20-83-50(41(44)78)89-43-25(2)87-53(42(79)45(43)91-55-48(80)63(82,22-66)23-85-55)92-46-35(72)30(69)19-84-54(46)94-56(81)62-13-11-57(3,4)15-27(62)26-9-10-33-58(5)16-29(68)49(93-52-40(77)38(75)36(73)32(18-64)88-52)59(6,21-65)47(58)28(67)17-61(33,8)60(26,7)12-14-62/h9,24-25,27-55,64-80,82H,10-23H2,1-8H3/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-,50+,51-,52+,53+,54+,55+,58-,59+,60-,61-,62+,63-/m1/s1

InChIKey:
CSVOJBHLRRLOJX-WIZCFTSISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OCCCC1OC1CC(OC2CCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CC(OC2CCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)C(CC2CCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)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: 2.091

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Chemical structure download