| Name |
Escin IIa |
| Formula |
C54H84O23 |
| Mw |
1100.54033899 |
| CAS RN |
158732-55-9 |
| C_ID |
C00030215
, 
|
| InChIKey |
MLLNRQWNTKNRGQ-RMORIDSANA-N |
| InChICode |
InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/b23-10-/t26-,27+,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,46+,47+,48-,50-,51-,52+,53-,54-/m0/s1 |
| SMILES |
[C@@H]12[C@]([C@H](C[C@]3(C1=CC[C@@H]1[C@]3(CC[C@@H]3[C@@]1(CC[C@@H]([C@]3(CO)C)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]1O[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)C(=O)O)C)C)C)O)(CO)[C@@H]([C@H](C(C2)(C)C)OC(=O)/C(=C\C)/C)OC(=O)C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Sapindaceae | Aesculus turbinata BLUME  | Ref. |
|
|
zoom in
| Organism | Aesculus turbinata BLUME |
|---|
| Reference | Hu,Chem.Pharm.Bull.,56,(2008),12 |
|---|
|
