Buddlejasaponin IVa
PubChem CID: 54580865
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| Compound Synonyms | Buddlejasaponin IVa, CHEMBL1779150 |
|---|---|
| Topological Polar Surface Area | 296.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aR,12aS,14R,14aR,14bS)-8-hydroxy-4-(hydroxymethyl)-8a,14-dimethoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C49H82O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUIZDOZHCCBXMD-OEBYJMTGSA-N |
| Fcsp3 | 0.9591836734693876 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Buddlejasaponin IVa |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 974.545 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 974.545 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 975.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.323891200000005 |
| Inchi | InChI=1S/C49H82O19/c1-22-31(54)38(67-41-36(59)34(57)32(55)26(19-50)64-41)39(68-42-37(60)35(58)33(56)27(20-51)65-42)43(63-22)66-30-11-12-45(4)28(46(30,5)21-52)10-13-47(6)40(45)25(61-8)16-23-24-17-44(2,3)14-15-49(24,62-9)29(53)18-48(23,47)7/h16,22,24-43,50-60H,10-15,17-21H2,1-9H3/t22-,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41+,42+,43+,45+,46+,47-,48-,49-/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]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)OC)O)C)OC)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)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