Smilaside B
PubChem CID: 11629132
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| Compound Synonyms | SMILASIDE B, ((2R,3R,4S,5S)-5-((2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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, CHEMBL475478, 870296-06-3 |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| 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,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 | 0.1 |
| Molecular Formula | C34H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLHWVVGQWRFHPR-LCYVLNELSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -2.829 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.432 |
| Compound Name | Smilaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 736.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5443604307692342 |
| Inchi | InChI=1S/C34H40O18/c1-17(37)48-31-30(44)28(42)24(14-35)49-33(31)52-34(16-36)32(50-27(41)11-7-19-5-9-21(39)23(13-19)46-3)29(43)25(51-34)15-47-26(40)10-6-18-4-8-20(38)22(12-18)45-2/h4-13,24-25,28-33,35-36,38-39,42-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25-,28-,29-,30+,31-,32+,33-,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[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)CO)O)O |
| 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