input word = C00003497

Metabolite InformationStructural formula
Name Aescin
Formula C55H86O24
Mw 1130.55090368
CAS RN 6805-41-0
C_ID C00003497 ,
InChIKey AXNVHPCVMSNXNP-RWGBRISXNA-N
InChICode InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,47-,48-,49-,51-,52+,53+,54+,55-/m0/s1
SMILES C1[C@@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)([C@H]([C@@H](C(C1)(C)C)OC(=O)/C(=C\C)/C)OC(=O)C)CO)C)C)C)(C)CO)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeAesculus chinensis Ref.
PlantaeSapindaceaeAesculus hippocastanum Ref.
PlantaeSapindaceaeAesculus wilsonii Ref.
zoom in



OrganismAesculus chinensis
ReferenceWei, et al., Chem Pharm Bull, 52, (2004), 1246.

Sun, et al., Brief Handbook of Natural Active Compounds, Medicinal Science and Technology Press of China, Beijing, (1998).