Irisone B
PubChem CID: 5387194
Connections displayed (default: 10).
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| Compound Synonyms | Irisone B, 97359-75-6, 2',5-Dihydroxy-6,7-methylenedioxyisoflavone, 5,2'-Dihydroxy-6,7-methylenedioxyisoflavone, DTXSID30242895, 9-hydroxy-7-(2-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one, 8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-hydroxy-7-(2-hydroxyphenyl)-, 9-hydroxy-7-(2-hydroxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one, CHEMBL443974, DTXCID60165386, LMPK12050366, NSC621635, AKOS032961815, NSC-621635 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | Irisone b, also known as 2',5-dihydroxy-6,7-methylenedioxyisoflavone, is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, irisone b is considered to be a flavonoid lipid molecule. Irisone b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Irisone b can be found in common beet, which makes irisone b a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-7-(2-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C16H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITRQVDOUFMSYII-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.791 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.657 |
| Synonyms | 2',5-Dihydroxy-6,7-methylenedioxyisoflavone, Irisone B |
| Compound Name | Irisone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4465318181818185 |
| Inchi | InChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=CC=C4O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all