Summary

IMPPAT Phytochemical identifier: IMPHY010763

Phytochemical name: Soyasaponin a6

Synonymous chemical names:
soyasaponin a6

Chemical structure information

SMILES:
OC[C@@]1(C)C(CC[C@]2(C1CC[C@@]1(C2CC=C2C1(C)CC[C@@]1(C2CC([C@H]([C@H]1O[C@@H]1OC[C@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C51H82O22/c1-46(2)16-22-21-8-9-27-48(4)12-11-28(69-45-38(32(59)31(58)37(71-45)41(64)65)72-43-34(61)30(57)24(54)18-67-43)49(5,20-52)26(48)10-13-51(27,7)50(21,6)15-14-47(22,3)40(39(46)63)73-44-35(62)36(25(55)19-68-44)70-42-33(60)29(56)23(53)17-66-42/h8,22-40,42-45,52-63H,9-20H2,1-7H3,(H,64,65)/t22?,23-,24+,25-,26?,27?,28?,29-,30-,31+,32-,33-,34-,35-,36-,37+,38-,39+,40-,42+,43+,44+,45-,47-,48+,49-,50?,51-/m1/s1

InChIKey:
HOIYNOAYIWXEPA-FVAVZCHKSA-N

DeepSMILES:
OC[C@@]C)CCC[C@]C6CC[C@@]C6CC=CC6C)CC[C@@]C6CC[C@H][C@H]6O[C@@H]OC[C@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O))C)C))))C)))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@H][C@H]6O[C@@H]OC[C@@H][C@H][C@H]6O))O))O)))))))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: 2.128

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Chemical structure download