input word = C00040182

Metabolite InformationStructural formula
Name Saikosaponin d
Formula C42H68O13
Mw 780.46599226
CAS RN 20874-52-6
C_ID C00040182 ,
InChIKey KYWSCMDFVARMPN-HPWGZGDZNA-N
InChICode InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34-,35+,37+,38+,39-,40+,41-,42+/m1/s1
SMILES C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeBupleurum falcatum L. Ref.
PlantaeApiaceaeHeteromorpha spp. Ref.
PlantaeScrophulariaceaeScrophularia scorodonia Ref.
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OrganismScrophularia scorodonia
ReferenceMani, J. S. et al., Virus Research, 284, (2020), 197989.