Quercetagetin 6,3',4'-trimethyl ether
PubChem CID: 44259869
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| Compound Synonyms | Quercetagetin 6,3',4'-trimethyl ether, LMPK12113004, 5,7,3-trihydroxy-6,4',5'-trimethoxy flavone, 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one, 98790-51-3 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDLBPPXQNXUTGJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.753 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.285 |
| Compound Name | Quercetagetin 6,3',4'-trimethyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 360.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6576562153846157 |
| Inchi | InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)14(20)13-12(26-17)7-9(19)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients