Quercetagetin 3,3'-dimethyl ether
PubChem CID: 13873661
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| Compound Synonyms | Quercetagetin 3,3'-dimethyl ether, LMPK12112992, 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one, 36034-36-3 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEECPORNNVVCTB-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.687 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.889 |
| Compound Name | Quercetagetin 3,3'-dimethyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4470042000000003 |
| Inchi | InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polypodiodes Formosana (Plant) Rel Props:Source_db:cmaup_ingredients