Quercetin 3'-isobutyrate
PubChem CID: 44259327
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| Compound Synonyms | Quercetin 3'-isobutyrate, [2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 2-methylpropanoate, (2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl) 2-methylpropanoate, Quercetin 3'-isobutyric acid, CHEBI:169742, LMPK12112301, 102607-69-2 |
|---|---|
| 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-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDEJOLJALIACLC-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.032 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.432 |
| 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)27-13-5-9(3-4-11(13)21)18-17(24)16(23)15-12(22)6-10(20)7-14(15)26-18/h3-8,20-22,24H,1-2H3 |
| Smiles | CC(C)C(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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