Genistein 7,4'-di-O-glucoside
PubChem CID: 91431845
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 36190-98-4, Genistein 7,4'-di-O-beta-D-glucopyranoside, Genistein 7,4'-di-O-glucoside, 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, Genistein 7,4'-di-O-, A-D-glucoside, HY-N5103, AKOS040760419, FS-7173, Genistein 7,4'-di-O-??-D-glucoside, Genistein 7,4'-di-O-beta-D-glucoside, DA-73694, FG157196, Genistein 7,4'-di-O-, A-D-glucopyranoside, CS-0032369, E88672, 5-hydroxy-7-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-3-(4-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)phenyl)-4h-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUJDQONJYHNTDX-UMUUNPGWSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.066 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.58 |
| Compound Name | Genistein 7,4'-di-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.256041161904764 |
| Inchi | InChI=1S/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-11-3-1-10(2-4-11)13-9-38-15-6-12(5-14(30)18(15)19(13)31)40-27-25(37)23(35)21(33)17(8-29)42-27/h1-6,9,16-17,20-30,32-37H,7-8H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calicotome Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients