5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone
PubChem CID: 44257374
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| Compound Synonyms | 5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone, LMPK12050443, 5,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one, 94411-01-5 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHKRWDZHHWTCAH-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.486 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.702 |
| Compound Name | 5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.122325608695652 |
| Inchi | InChI=1S/C16H12O7/c1-22-16-14(21)13(20)12(19)10-11(18)9(6-23-15(10)16)7-2-4-8(17)5-3-7/h2-6,17,19-21H,1H3 |
| Smiles | COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients