5-Hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3-(2,4,6-trihydroxyphenyl)chromen-4-one
PubChem CID: 137647854
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| Compound Synonyms | CHEMBL4081161 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3-(2,4,6-trihydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YILAAXGKDIEKEW-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.136 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.597 |
| Compound Name | 5-Hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3-(2,4,6-trihydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.536637942857143 |
| Inchi | InChI=1S/C21H20O7/c1-10(2)4-5-12-16(27-3)8-17-19(20(12)25)21(26)13(9-28-17)18-14(23)6-11(22)7-15(18)24/h4,6-9,22-25H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3O)O)O)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