Desoxyrhaponticin
PubChem CID: 5316606
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| Compound Synonyms | Desoxyrhaponticin, 30197-14-9, Deoxyrhapontin, (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 3,5-Dihydroxy-4'-methoxystilbene 3-O-beta-D-glucoside, Deoxyrhaponticin, deoxyrha-pontin, MFCD00063444, Spectrum5_000647, Desoxyrhaponticin (Standard), BSPBio_003505, SPECTRUM1500827, CHEMBL113536, CHEBI:92255, HY-N2486R, CHEBI:189522, MFMQRDLLSRLUJY-DXKBKAGUSA-N, HY-N2486, CCG-38844, s3300, AKOS037514943, FD74178, NCGC00178025-01, AC-34608, BS-16472, DA-62799, CS-0022757, BRD-K14536225-001-02-7, BRD-K52015643-001-01-1 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Description | Desoxyrhaponticin is a member of the class of compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Desoxyrhaponticin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Desoxyrhaponticin can be found in garden rhubarb, which makes desoxyrhaponticin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P03372 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFMQRDLLSRLUJY-DXKBKAGUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.509 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.954 |
| Synonyms | 4'-O-Methyl piceid |
| Compound Name | Desoxyrhaponticin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1332798965517243 |
| Inchi | InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Wittrocki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all