Chrysosplenol C
PubChem CID: 189065
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| Compound Synonyms | Chrysosplenol C, 23370-16-3, Quercetagetin 3,7,3'-trimethyl ether, 4H-1-Benzopyran-4-one, 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-, CHEBI:3690, 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4h-chromen-4-one, 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one, Chrysosplenol, 3,7,3'-trimethylquercetagetin, CHEMBL483031, SCHEMBL4742072, DTXSID00177923, YAA37016, 3, 7, 3'-O-trimethylquercetagetin, LMPK12112982, AKOS030553631, 4',5,6-trihydroxy-3,3',7-trimethoxyflavone, 5,6,4'-trihydroxy-3,7,3'-trimethoxyflavone, Q27106166, 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Description | Chrysosplenol, also known as quercetagetin 3,7,3'-trimethyl ether or 4',5,6-trihydroxy-3,3',7-trimethoxyflavone, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, chrysosplenol is considered to be a flavonoid lipid molecule. Chrysosplenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chrysosplenol can be found in german camomile, which makes chrysosplenol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Molecular Formula | C18H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQBSPLCHDUCBNM-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.889 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.181 |
| Synonyms | 3, 7, 3-O-trimethylquercetagetin, 3,7,3'-tri-methylquercetagetin, Chrysosplenol C, Quercetagetin 3,7,3'-trimethyl ether, 4',5,6-Trihydroxy-3,3',7-trimethoxyflavone |
| Compound Name | Chrysosplenol C |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.6576562153846157 |
| Inchi | InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all