(E)-Isosyringin
PubChem CID: 14861368
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| Compound Synonyms | (E)-Isosyringin, (2R,3R,4S,5S,6R)-2-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL1939388 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C17H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJPNLTMZEMZWDA-CTYIEIGBSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -1.035 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.322 |
| Compound Name | (E)-Isosyringin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6495632307692312 |
| Inchi | InChI=1S/C17H24O9/c1-23-10-6-9(7-11(24-2)13(10)19)4-3-5-25-17-16(22)15(21)14(20)12(8-18)26-17/h3-4,6-7,12,14-22H,5,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Knema Attenuata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zantedeschia Aethiopica (Plant) Rel Props:Source_db:npass_chem_all