Buddlejasaponin III
PubChem CID: 54586747
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Buddlejasaponin III, CHEMBL1779147, 139523-29-8 |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C47H76O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBBCTLJAZFKMAR-NVPCUVEXSA-N |
| Fcsp3 | 0.9574468085106383 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Buddlejasaponin III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 912.508 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 912.508 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 913.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.596969600000005 |
| Inchi | InChI=1S/C47H76O17/c1-22-36(63-38-33(55)30(52)23(50)19-58-38)37(64-39-34(56)32(54)31(53)24(18-48)61-39)35(57)40(60-22)62-29-10-11-42(4)25(43(29,5)20-49)8-12-44(6)26(42)9-13-47-27-16-41(2,3)14-15-46(27,21-59-47)28(51)17-45(44,47)7/h9,13,22-40,48-57H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients