Asparacoside
PubChem CID: 21575006
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| Compound Synonyms | asparacoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-4-hydroxy-2-[(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-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-((2R,3R,4S,5S,6R)-4-hydroxy-2-((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-5-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, CHEMBL509187, 671774-36-0 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-4-hydroxy-2-[(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-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C49H80O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLLQBFOUGGRCKY-YDJQLIBBSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.293 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.457 |
| Compound Name | Asparacoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1004.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1004.52 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1005.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.222979600000005 |
| Inchi | InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20-46,50-60H,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-,44-,45-,46+,47-,48-,49+/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]7[C@@H]([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)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients