2''-Acetylastragalin
PubChem CID: 52952531
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| Compound Synonyms | 2''-acetylastragalin, 1206734-95-3, 2/'/'-Acetylastragalin, 2-Acetylastragalin, 2'-Acetylastragalin, CHEBI:67926, [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate, 2 inverted exclamation marka inverted exclamation marka-Acetylastragalin, starbld0000787, CHEMBL1774167, DTXSID501118356, HY-N1716, AKOS032961905, FS-9466, CS-0017378, F93997, Q27136399, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-acetyl-beta-D-glucopyranoside, 3-[(2-O-Acetyl-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C23H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWEQHAGXLGTSKL-OPCQMSRDSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.173 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.951 |
| Compound Name | 2''-Acetylastragalin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.270171114285715 |
| Inchi | InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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