Summary

IMPPAT Phytochemical identifier: IMPHY013465

Phytochemical name: Matesaponin 1

Synonymous chemical names:
matesaponin 1 {ursolic acid-3-o-[β-d-glucopyranosyl-(1→3)-α-l-arabinopyranosyl]-(28→1)-β-d-glucopyranosyl ester}

External chemical identifiers:
CID:44575759, ChEMBL:CHEMBL449323, ZINC:ZINC000253665660

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-41-36(56)34(54)32(52)26(19-49)61-41)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-39-37(57)38(24(50)20-59-39)63-40-35(55)33(53)31(51)25(18-48)60-40/h8,21-22,24-41,48-57H,9-20H2,1-7H3/t21-,22+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,44+,45-,46-,47+/m1/s1

InChIKey:
CUDUIWIKODVGCF-SMUPBMBFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.376

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Chemical structure download