3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)chromen-4-one
PubChem CID: 127043229
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| Compound Synonyms | CHEMBL3810118 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHUNGRAGOWLETM-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.46 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.027 |
| Compound Name | 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.627331118518519 |
| Inchi | InChI=1S/C20H20O7/c1-20(2,26)6-5-11-14(22)8-16-17(18(11)24)19(25)12(9-27-16)10-3-4-13(21)15(23)7-10/h3-4,7-9,21-24,26H,5-6H2,1-2H3 |
| Smiles | CC(C)(CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients