Genistein 4'-O-neohesperidoside
PubChem CID: 44257278
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| Compound Synonyms | Genistein 4'-O-neohesperidoside, SCHEMBL5087992, LMPK12050171 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNJVNAXLTOIYQN-QRGBVAFYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.92 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.308 |
| Compound Name | Genistein 4'-O-neohesperidoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.677023087804881 |
| Inchi | InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10?,17?,19-,21-,22?,23?,24-,25?,26-,27-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H](OC([C@@H](C2O)O)CO)OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients