8-(beta-D-Glucopyranosyl)-4',7-dihydroxyisoflavone
PubChem CID: 53384442
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| Compound Synonyms | 8-(beta-D-Glucopyranosyl)-4',7-dihydroxyisoflavone, SCHEMBL14329031 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKEAFJYKMMKDOR-DTYSYODJSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.815 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.979 |
| Compound Name | 8-(beta-D-Glucopyranosyl)-4',7-dihydroxyisoflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.126835066666667 |
| Inchi | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18?,19+,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Ursina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Govanianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Toxicopueraria Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Zizia Aptera (Plant) Rel Props:Source_db:cmaup_ingredients