Quercetagetin 3-methyl ether 7-glucoside
PubChem CID: 21599446
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| Compound Synonyms | Quercetagetin 3-methyl ether 7-glucoside, 76060-29-2, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-methoxy-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, FS-10563 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACXKZFDCISQHGW-GUOJVKGFSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.545 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.192 |
| Compound Name | Quercetagetin 3-methyl ether 7-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7560967142857153 |
| Inchi | InChI=1S/C22H22O13/c1-32-21-17(29)13-10(33-20(21)7-2-3-8(24)9(25)4-7)5-11(14(26)16(13)28)34-22-19(31)18(30)15(27)12(6-23)35-22/h2-5,12,15,18-19,22-28,30-31H,6H2,1H3/t12-,15-,18+,19-,22-/m1/s1 |
| Smiles | COC1=C(OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Source_db:cmaup_ingredients