Summary

IMPPAT Phytochemical identifier: IMPHY000380

Phytochemical name: Mi-saponin C

Synonymous chemical names:
3-o-β-d-glucopyranosyl-28-o- [3-o-α-l-rhamnopyranosyl-4-o-β-d-glucopyranosyl-β-d- xylopyranosyl(1→4)-α-l-rhamnopyranosyl(1→2)-α-l-arabinopyranosyl]-protobassic acid (mi-saponin c), mi-saponin c

External chemical identifiers:
CID:101088312

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@H]2[C@H](C)O[C@H]([C@H]([C@@H]2O)O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@@H]([C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C64H104O32/c1-23-34(71)38(75)42(79)53(87-23)93-48-32(91-55-43(80)39(76)36(73)30(18-65)89-55)21-86-52(46(48)83)92-47-24(2)88-54(45(82)41(47)78)94-49-35(72)29(70)20-85-57(49)96-58(84)64-13-11-59(3,4)15-26(64)25-9-10-33-60(5)16-28(69)51(95-56-44(81)40(77)37(74)31(19-66)90-56)61(6,22-67)50(60)27(68)17-63(33,8)62(25,7)12-14-64/h9,23-24,26-57,65-83H,10-22H2,1-8H3/t23-,24-,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-,54-,55-,56-,57-,60+,61-,62+,63+,64-/m0/s1

InChIKey:
MVARPWMMYRSKND-XBERWTDTSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@H][C@H]C)O[C@H][C@H][C@@H]6O))O))O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))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)C(OC3CCCCO3)CO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)C(OC3CCCCO3)CO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCC(CC3CCCCC3)C(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: 1.886

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Chemical structure download