Regaloside C
PubChem CID: 14135348
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| Compound Synonyms | Regaloside C, 117591-85-2, [(2S)-2-Hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(S)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-2-hydroxypropyl]beta-D-glucopyranoside, DTXSID001347728, HY-N7627, AKOS040763506, MS-27235, CS-0134822, E80763, (S)-2-Hydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propyl (E)-3-(3,4-dihydroxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| 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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C18H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVLNCWXFKKSRQB-NSVVQGBUSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.61 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.444 |
| Compound Name | Regaloside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0923532482758622 |
| Inchi | InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1 |
| Smiles | C1=CC(=C(C=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)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lilium Brownii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lilium Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients