7-(beta-D-Glucopyranosyloxy)-5-hydroxy-6-methoxy-2H-1-benzopyran-2-one
PubChem CID: 163060301
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| Compound Synonyms | 141238-32-6, 5-hydroxy-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, DTXSID701162523, 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-6-methoxy-2H-1-benzopyran-2-one, 7-(I(2)-D-Glucopyranosyloxy)-5-hydroxy-6-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C16H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIBSIXYTETZFRB-JCILWVLBSA-N |
| Fcsp3 | 0.4375 |
| Logs | -1.619 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.582 |
| Compound Name | 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-6-methoxy-2H-1-benzopyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 370.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6949373846153851 |
| Inchi | InChI=1S/C16H18O10/c1-23-15-8(4-7-6(11(15)19)2-3-10(18)24-7)25-16-14(22)13(21)12(20)9(5-17)26-16/h2-4,9,12-14,16-17,19-22H,5H2,1H3/t9-,12-,13+,14-,16-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1O)C=CC(=O)O2)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 Adesmia Boronioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Ruizianus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxytropis Muricata (Plant) Rel Props:Source_db:cmaup_ingredients