[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID: 22524296
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | LADIAAQZFHPJSX-JTYPQFNSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | [(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.132 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 488.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.355744714285715 |
| Inchi | InChI=1S/C24H24O11/c1-11(26)32-23-22(30)21(29)19(10-25)35-24(23)33-14-7-15(27)20-16(28)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-25,27,29-30H,10H2,1-2H3/t19-,21-,22-,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)CO)O)O |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H24O11 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients