Quercetin 5,4'-dimethyl ether
PubChem CID: 15227607
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| Compound Synonyms | 4',5-Di-O-methyl quercetin, Quercetin 5,4'-dimethyl ether, 100648-56-4, AEA64856, LMPK12112548, AKOS040736465, FS-7399, 3,3',7-trihydroxy-4',5-dimethoxy flavone, 3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-4-one |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTUNBLFELCXAOU-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.236 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.009 |
| Compound Name | Quercetin 5,4'-dimethyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.247843733333333 |
| Inchi | InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Lepta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Litsea Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Ellipticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Fagara (Plant) Rel Props:Source_db:cmaup_ingredients