beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl
PubChem CID: 158227
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| Compound Synonyms | 82657-12-3, 6-Methoxy-luteolin-7-O-glucuronide, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl, DTXSID701002830, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl hexopyranosiduronic acid |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWBKEKWTUMGDCN-QSUZLTIMSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.369 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.506 |
| Compound Name | beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.863297514285715 |
| Inchi | InChI=1S/C22H20O13/c1-32-19-13(34-22-18(29)16(27)17(28)20(35-22)21(30)31)6-12-14(15(19)26)10(25)5-11(33-12)7-2-3-8(23)9(24)4-7/h2-6,16-18,20,22-24,26-29H,1H3,(H,30,31)/t16-,17-,18+,20-,22+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cordia Elaeagnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euodia Lunu-Ankenda (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Marrubium Globosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ptelea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pyrus Pyrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Uncaria Sessilifructus (Plant) Rel Props:Source_db:cmaup_ingredients