Magnolioside
PubChem CID: 3084335
Connections displayed (default: 10).
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| Compound Synonyms | Magnolioside, 20186-29-2, Methylesculin, Esculin methyl ether, 2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-methoxy-, IQ1QJO54R6, ISOSCOPOLIN, 7-METHYLESCULIN, UNII-IQ1QJO54R6, AESCULIN METHYL ETHER, 7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, ISOSCOPOLETIN-.BETA.-D-GLUCOSIDE, ISOSCOPOLETIN .BETA.-D-GLUCOPYRANOSIDE, 6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-METHOXY-2H-1-BENZOPYRAN-2-ONE, 7-methoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, CHEMBL3922959, SCHEMBL17838079, DTXSID70942241, CHEBI:139433, HY-N7034, ISOSCOPOLETIN-BETA-D-GLUCOSIDE, AKOS037514502, DA-65203, MS-25507, ISOSCOPOLETIN BETA-D-GLUCOPYRANOSIDE, CS-0101655, F82442, 7-Methoxy-2-oxo-2H-1-benzopyran-6-yl hexopyranoside, 2H-1-Benzopyran-2-one, 6-(b-D-glucopyranosyloxy)-7-methoxy-, 6-(BETA-D-GLUCOPYRANOSYLOXY)-7-METHOXY-2H-1-BENZOPYRAN-2-ONE, 7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one, 7-METHOXY-6-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-2-ONE, NCGC00380360-01!7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C16H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBAVLTNIRYDCPM-YMILTQATSA-N |
| Fcsp3 | 0.4375 |
| Logs | -1.964 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.379 |
| Compound Name | Magnolioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 354.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3425282000000002 |
| Inchi | InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 |
| Smiles | COC1=C(C=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erodium Stephanianum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients