input word = C00039411

Metabolite InformationStructural formula
Name Indicasaponin A
(+)-Indicasaponin A
Formula C52H84O21
Mw 1044.55050975
CAS RN 244778-68-5
C_ID C00039411 ,
InChIKey WXTKBPIMWISGRA-SPTJFDNUNA-N
InChICode InChI=1S/C52H84O21/c1-22-10-15-52(47(65)73-45-40(64)37(61)35(59)28(19-54)69-45)17-16-50(6)24(32(52)23(22)2)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-42(72-44-39(63)36(60)34(58)27(18-53)68-44)41(26(56)21-67-46)71-43-38(62)33(57)25(55)20-66-43/h8,22-23,25-46,53-64H,9-21H2,1-7H3/t22-,23+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,49+,50-,51-,52+/m1/s1
SMILES [C@H]1(CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeZygophyllaceaeFagonia indica Ref.
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