Smilaside A
PubChem CID: 11614748
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| Compound Synonyms | SMILASIDE A, ((2R,3R,4S,5S)-5-((2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl)oxy-3-hydroxy-4-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy-5-(hydroxymethyl)oxolan-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL446732, 154287-51-1 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C36H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRDGSDOGCXGCQI-FVDAWXQDSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.932 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.665 |
| Compound Name | Smilaside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 778.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.676275145454548 |
| Inchi | InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27-,30-,31-,32-,33-,34+,35-,36+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all