Iriflogenin
PubChem CID: 11723995
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| Compound Synonyms | Iriflogenin, 52591-11-4, 9-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one, 9-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one, 9-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one, DTXSID601318214, DB-325701 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSPWJJMLMZGHNF-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.012 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.614 |
| Compound Name | Iriflogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5092445333333333 |
| Inchi | InChI=1S/C17H12O7/c1-21-11-4-8(2-3-10(11)18)9-6-22-12-5-13-17(24-7-23-13)16(20)14(12)15(9)19/h2-6,18,20H,7H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4)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 - 2. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients