5-Hydroxy-2-methylchromone-7-O-rutinoside
PubChem CID: 10413638
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| Compound Synonyms | 5-Hydroxy-2-methylchromone-7-O-rutinoside, 2-methylchromone glycoside 2, 5-Hydroxy-2-methyl-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 1007089-85-1, CHEBI:66371, DTXSID401113260, Q27134923, 5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 7-[[6-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-5-hydroxy-2-methyl-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Is Pains | False |
| Molecular Formula | C22H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYGONQRLEVFULH-HLUXVQISSA-N |
| Fcsp3 | 0.5909090909090909 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 5-Hydroxy-2-methylchromone-7-O-rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.153 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 500.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 500.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.261837171428573 |
| Inchi | InChI=1S/C22H28O13/c1-7-3-10(23)14-11(24)4-9(5-12(14)32-7)34-22-20(30)18(28)16(26)13(35-22)6-31-21-19(29)17(27)15(25)8(2)33-21/h3-5,8,13,15-22,24-30H,6H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crossosoma Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients