Miscanthoside
PubChem CID: 13254471
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| Compound Synonyms | Miscanthoside, Eriodictyol-7-O-glucoside, 38965-51-4, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, Eriodictyol 7-O-beta-D-glucoside, Eriodictyol-7-glucoside, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, Eriodictyol 7-O-glucoside, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-, (S)-, DB-049356 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Description | Constituent of Pyrus communis (pear) and Mentha aquatica (water mint),. Eriodictyol 7-glucoside is found in many foods, some of which are pomes, orange mint, peppermint, and tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 0.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAFHNDRXYHOLSH-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Eriodictyol 7-glucoside, Eriodictyol 7-O-glucoside, Eriodictyol-7-O-glucoside, Miscanthoside, Pyracanthoside |
| Substituent Name | Flavonoid-7-o-glycoside, Hydroxyflavonoid, Flavanone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Flavan, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, 1,2-diphenol, Phenol, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Miscanthoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.8349552000000005 |
| Inchi | InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2 |
| Smiles | C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzoic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all