Isothymonin
PubChem CID: 11726019
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| Compound Synonyms | isothymonin, 99615-01-7, MLS000876977, 5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone, 5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one, SMR000440648, CHEMBL463563, MEGxp0_000799, ACon1_000878, BDBM52759, cid_11726019, HMS2270N05, REGID_for_CID_11726019, LMPK12111484, 5,8-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one, AKOS040733986, FS-7752, NCGC00169271-01, 5,8,4'-trihydroxy-6,7,3'-trimethoxy-flavone, BRD-K65380473-001-01-9, 5,8-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromone, 5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-1-benzopyran-4-one, 6,7-dimethoxy-2-(3-methoxy-4-oxidanyl-phenyl)-5,8-bis(oxidanyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Description | Isothymonin 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, isothymonin is considered to be a flavonoid lipid molecule. Isothymonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isothymonin can be found in common thyme and spearmint, which makes isothymonin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P46063, B2RXH2, Q03164, P10636, P00352, Q9XUB2, Q962Y6, Q9F4F7, Q9Y468, P10253, G5EF15, P06746, O15648, Q9BHT9, P03070, Q9UIF8, Q13951, P11413, P39748, Q9UNA4, Q9Y253, Q63470, Q9UBT6, O75496, O94925, P43220, Q14191, Q57TT1, Q9NUW8, O75874, Q9NR56, P27695 |
| Iupac Name | 5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | O-methylated flavonoids |
| Molecular Formula | C18H16O8 |
| Inchi Key | CSDGLNFYKPCMSZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4',5,8-Trihydroxy-3',6,7-trimethoxyflavone, 5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone, Isothymonin |
| Compound Name | Isothymonin |
| Kingdom | Organic compounds |
| Exact Mass | 360.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Inchi | InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all