| Name |
Buddlejasaponin I |
| Formula |
C54H88O22 |
| Mw |
1088.5767245 |
| CAS RN |
139501-36-3 |
| C_ID |
C00036065
, 
|
| InChIKey |
BIGBIRHBEOQTAL-GALOIJSBNA-N |
| InChICode |
InChI=1S/C54H88O22/c1-23-32(59)35(62)38(65)44(69-23)74-41-26(20-56)72-46(40(67)37(41)64)75-42-33(60)24(2)70-47(43(42)76-45-39(66)36(63)34(61)25(19-55)71-45)73-31-11-12-49(5)27(50(31,6)21-57)9-13-51(7)28(49)10-14-54-29-17-48(3,4)15-16-53(29,22-68-54)30(58)18-52(51,54)8/h10,14,23-47,55-67H,9,11-13,15-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54-/m0/s1 |
| SMILES |
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=C[C@]57OC[C@@]8(CCC(C)(C)C[C@H]85)[C@@H](O)C[C@]76C)[C@]4(C)CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Buddlejaceae | Buddleja japonica | Ref. |
| Plantae | Buddlejaceae | Buddleja madagascariensis Lam. | Ref. |
| Plantae | Scrophulariaceae | Scrophularia kakudensis | Ref. |
| Plantae | Scrophulariaceae | Scrophularia scorodonia | Ref. |
|
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