Sinapaldehyde glucoside
PubChem CID: 25791064
Connections displayed (default: 10).
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| Compound Synonyms | sinapaldehyde glucoside, 154461-65-1, (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal, sinapaldehydeglucoside, sinapic aldehyde glucoside, sinapyl aldehyde glucoside, trans-sinapaldehyde glucoside, CHEMBL251059, (E)-sinapaldehyde glucopyranoside, CHEBI:142126, DTXSID701169886, HY-N1242, trans-sinapaldehyde beta-D-glucoside, AKOS040762351, NCGC00385983-01, FS-10417, sinapyl aldehyde-4-O-beta-D-glucopyranoside, (E)-sinapaldehyde 4-O-beta-D-glucopyranoside, 4-O-(beta-D-glucosyl)-trans-sinapyl aldehyde, trans-4-O-(beta-D-glucosyl)-sinapoyl aldehyde, trans-sinapaldehyde 4-O-beta-D-glucopyranoside, (E)-sinapic aldehyde 4-O-beta-D-glucopyranoside, (E)-sinapyl aldehyde 4-O-beta-D-glucopyranoside, 4-O-(beta-D-glucosyl)-4-trans-sinapyl aldehyde, trans-sinapic aldehyde 4-O-beta-D-glucopyranoside, trans-sinapyl aldehyde 4-O-beta-D-glucopyranoside, (2E)-3-[4-(I(2)-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl]-2-propenal, 2,6-dimethoxy-4-[(1E)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside, NCGC00385983-01_C17H22O9_2,6-Dimethoxy-4-[(1E)-3-oxo-1-propen-1-yl]phenyl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C17H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYTCTPHTVUEGCL-GCPOEHJPSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.902 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.424 |
| Compound Name | Sinapaldehyde glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1015640307692312 |
| Inchi | InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all