(E)-3-(4-Hydroxyphenyl)propenoic acid (2S)-3-(beta-D-glucopyranosyloxy)-2-hydroxypropyl ester
PubChem CID: 15589787
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Regaloside A, 114420-66-5, (E)-3-(4-Hydroxyphenyl)propenoic acid (2S)-3-(beta-D-glucopyranosyloxy)-2-hydroxypropyl ester, HY-N7931, AKOS040763505, FS-7420, CS-0138832, (S)-2-Hydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propyl (E)-3-(4-hydroxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C18H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADHSFRQMFRWLS-BFQBLSCMSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (E)-3-(4-Hydroxyphenyl)propenoic acid (2S)-3-(beta-D-glucopyranosyloxy)-2-hydroxypropyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2254274285714286 |
| Inchi | InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13-,15-,16+,17-,18-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lilium Brownii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lilium Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients