Pisonianone
PubChem CID: 53354909
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| Compound Synonyms | pisonianone, CHEBI:67366, CHEMBL1802145, DTXSID501145979, 5,7,2'-trihydroxy-6-methoxy-8-methylisoflavone, Q27135824, 5,7-dihydroxy-3-(2-hydroxyphenyl)-6-methoxy-8-methyl-4H-chromen-4-one, 5,7-dihydroxy-3-(2-hydroxyphenyl)-6-methoxy-8-methyl-chromen-4-one, 5,7-Dihydroxy-3-(2-hydroxyphenyl)-6-methoxy-8-methyl-4H-1-benzopyran-4-one, 1307255-90-8 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(2-hydroxyphenyl)-6-methoxy-8-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDDVFFPFQMGXKN-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.436 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.341 |
| Compound Name | Pisonianone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5636992086956525 |
| Inchi | InChI=1S/C17H14O6/c1-8-13(19)17(22-2)15(21)12-14(20)10(7-23-16(8)12)9-5-3-4-6-11(9)18/h3-7,18-19,21H,1-2H3 |
| Smiles | CC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=CC=C3O)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all