Quercetin 3-isobutyrate
PubChem CID: 5482939
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| Compound Synonyms | Quercetin 3-isobutyrate, [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate, (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl) 2-methylpropanoate, Quercetin 3-isobutyric acid, SCHEMBL15928808, LMPK12112300, 102607-66-9 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDCJZTPSXKQIGE-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.036 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.572 |
| Compound Name | Quercetin 3-isobutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.042858318518518 |
| Inchi | InChI=1S/C19H16O8/c1-8(2)19(25)27-18-16(24)15-13(23)6-10(20)7-14(15)26-17(18)9-3-4-11(21)12(22)5-9/h3-8,20-23H,1-2H3 |
| Smiles | CC(C)C(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Virola Surinamensis (Plant) Rel Props:Source_db:cmaup_ingredients