input word = C00047253

Metabolite InformationStructural formula
Name Isoscoparin E
(-)-Isoscoparin E
Formula C22H32O6
Mw 392.21988875
CAS RN 1097647-28-3
C_ID C00047253 ,
InChIKey RMMOXMPERYSBTK-YAYYICLTNA-N
InChICode InChI=1S/C22H32O6/c1-10-14-15(24)16(25)17-21(5)8-6-7-20(3,4)12(21)9-13(28-11(2)23)22(17,18(10)26)19(14)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17+,19-,21-,22-/m1/s1
SMILES [C@@H]1([C@]23[C@@H](C[C@@H]4C(CCC[C@]4([C@@H]2[C@H]([C@@H]([C@@H]1C(=C)C3=O)O)O)C)(C)C)OC(=O)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataeIsodon scoparius Ref.
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