Aspafilioside B
PubChem CID: 44445744
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| Compound Synonyms | Aspafilioside B, beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl O-alpha-L-arabinopyranosyl-(1-6)-O-(beta-D-xylopyranosyl-(1-4))-, Sarsasapogenin-3-O-beta-D-xylopyranosyl-(1-4)-(alpha-L-arabinopyranosyl-(1-6))-beta-D-glucopyranoside, (2S,3R,4S,5S)-2-(((2R,3R,4R,6R)-4-hydroxy-6-((1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxy-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)methoxy)oxane-3,4,5-triol, (2S,3R,4S,5S)-2-[[(2R,3R,4R,6R)-4-hydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol, CHEMBL400900, beta-D-Glucopyranoside, (3 beta,5beta,25S)-spirostan-3-yl O-alpha-L-arabinopyranosyl-(1-6)-O-(beta-D-xylopyranosyl-(1-4))- |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[[(2R,3R,4R,6R)-4-hydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C43H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGUTXUSCHKEEJA-BFTDEGHSSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.103 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.419 |
| Compound Name | Aspafilioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.935611600000005 |
| Inchi | InChI=1S/C43H70O15/c1-20-7-12-43(54-16-20)21(2)33-30(58-43)14-26-24-6-5-22-13-23(8-10-41(22,3)25(24)9-11-42(26,33)4)55-32-15-27(44)38(57-40-37(50)35(48)29(46)18-52-40)31(56-32)19-53-39-36(49)34(47)28(45)17-51-39/h20-40,44-50H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7C[C@H]([C@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients