Summary

IMPPAT Phytochemical identifier: IMPHY003306

Phytochemical name: Mi-saponin A

Synonymous chemical names:
3-o-β-d-glucopyranosyl-28-o [α-l-rhamnopyranosyl (1→3)-β-d-xylo-pyranosyl (1→4)-α-l-rhamno- pyranosyl (1→2)-α-l-arabino-pyranosyl]-protobassic acid(mi-saponin a), mi-saponin a, mi-saponins a

External chemical identifiers:
CID:179637

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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@H]([C@]2(C)CO)[C@H](O)C[C@@]2([C@@H]3CC=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)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/C58H94O27/c1-22-32(65)35(68)38(71)48(78-22)82-43-29(64)20-76-47(41(43)74)81-42-23(2)79-49(40(73)37(42)70)83-44-33(66)28(63)19-77-51(44)85-52(75)58-13-11-53(3,4)15-25(58)24-9-10-31-54(5)16-27(62)46(84-50-39(72)36(69)34(67)30(18-59)80-50)55(6,21-60)45(54)26(61)17-57(31,8)56(24,7)12-14-58/h9,22-23,25-51,59-74H,10-21H2,1-8H3/t22-,23-,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-,54+,55-,56+,57+,58-/m0/s1

InChIKey:
CQUSHZSCDGSFBF-NBHXUDFYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))[C@H]O)C[C@@][C@@H]6CC=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))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(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)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: 2.109

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Chemical structure download