Summary

IMPPAT Phytochemical identifier: IMPHY010447

Phytochemical name: beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-

Synonymous chemical names:
soyasaponin a2

External chemical identifiers:
CID:157241

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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]2[C@@H](O)C(C)(C)C[C@H]3[C@@]2(C)CC[C@@]2(C3=CCC3[C@@]2(C)CCC2[C@]3(C)CCC(C2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t22-,23+,24-,25-,26?,27?,28?,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42+,44+,45-,46+,47-,49-,50+,51?,52-,53-/m1/s1

InChIKey:
QSWYVJWAKZGGIL-ISQBHCSUSA-N

DeepSMILES:
OC[C@H]O[C@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H][C@@H]O)CC)C)C[C@H][C@@]6C)CC[C@@]C6=CCC[C@@]6C)CCC[C@]6C)CCCC6C)CO)))O[C@@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))O))O))))))))))))))))))C)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, 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:
C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)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: 2.185

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Chemical structure download