7,8-Dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 16733845
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| Compound Synonyms | CHEMBL4070121 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUMJXMLQYYGVBX-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.839 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.756 |
| Compound Name | 7,8-Dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.471577815384616 |
| Inchi | InChI=1S/C21H20O5/c1-12(2)4-5-14-10-16-19(23)17(11-26-21(16)20(24)18(14)22)13-6-8-15(25-3)9-7-13/h4,6-11,22,24H,5H2,1-3H3 |
| Smiles | CC(=CCC1=CC2=C(C(=C1O)O)OC=C(C2=O)C3=CC=C(C=C3)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients