input word = C00056243

Metabolite InformationStructural formula
Name Tripterygiumine O
Formula C46H49NO20
Mw 935.28479302
CAS RN 1616264-72-2
C_ID C00056243
InChIKey JIYPKODIOREJOL-NKVWGZNUSA-N
InChICode InChI=1S/C46H49NO20/c1-23(48)59-22-45-36(62-25(3)50)32(61-24(2)49)31-34(52)46(45)44(7,57)35(33(37(45)63-26(4)51)64-38(53)28-16-19-58-20-28)65-41(56)42(5,66-39(54)27-12-9-8-10-13-27)17-15-30-29(14-11-18-47-30)40(55)60-21-43(31,6)67-46/h8-14,16,18-20,31-37,52,57H,15,17,21-22H2,1-7H3/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46+/m1/s1
SMILES CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(OC(=O)c1ccccc1)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCelastraceaeTripterygium wilfordii Ref.
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