Eupatorin
PubChem CID: 97214
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| Compound Synonyms | Eupatorin, 855-96-9, 3',5-Dihydroxy-4',6,7-trimethoxyflavone, Eupatorine, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, NSC 106402, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one, 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone, UNII-3J474AV6MY, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, Flavone, 3',5-dihydroxy-4',6,7-trimethoxy-, 6-Methoxyluteolin 4',7-dimethyl ether, 3J474AV6MY, Eupatorin - 94%, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-, EUPATORIN [MI], MFCD00016929, NSC-106402, CHEMBL487402, CHEBI:136666, DTXSID20234704, Bulk Inquiry, Eupatorin (Standard), Eupatorin - 98%, Kinome_3214, Spectrum_001037, SpecPlus_000923, Spectrum2_000456, Spectrum4_001833, Spectrum5_000625, 3',6,7-trimethoxyflavone, KBioGR_002532, KBioSS_001517, DivK1c_007019, Eupatorin, analytical standard, SCHEMBL555597, SPBio_000532, Eupatorin, >=97% (HPLC), ACon1_001351, HY-N2374R, KBio1_001963, KBio2_001517, KBio2_004085, KBio2_006653, DTXCID10157195, HMS3262O20, HY-N2374, Tox21_500799, BDBM50344054, CCG-38698, LMPK12111239, MSK158724, NSC106402, 4H-1-Benzopyran-4-one,7-dimethoxy-, AKOS015856247, FE65553, 3 inverted exclamation marka,5-Dihydroxy-4 inverted exclamation marka,6,7-trimethoxyflavone, 6-methoxyluteolin-4'',7-dimethyl ether, NCGC00180598-01, NCGC00180598-03, NCGC00261484-01, AC-34037, AS-75882, DA-73253, Flavone,5-dihydroxy-4',6,7-trimethoxy-, XE165300, CS-0022554, 3'',5-dihydroxy-4'',6,7-trimethoxy flavone, AO-222/41148798, Q3060386, Flavone, 3',5-dihydroxy-4',6,7-trimethoxy-(8CI), 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-(9CI), 663-133-9, EupatorinEupatorine, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, Eupatorin - 94% |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccc=O)c6cc%10OC)))O)))))cccccc6)O))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Description | Eupatorin, also known as 3',5-dihydroxy-4',6,7-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, eupatorin is considered to be a flavonoid lipid molecule. Eupatorin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eupatorin can be found in lemon verbena, mandarin orange (clementine, tangerine), and peppermint, which makes eupatorin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P04798, Q16678, Q96GD4, P35968, O14965, Q9NPD5, Q9Y6L6 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1603, NPT1604, NPT1433, NPT1478, NPT1432 |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLAOKWJLUQKWIF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.835 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.595 |
| Synonyms | 3',5-Dihydroxy-4',6,7-trimethoxyflavone, 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone, Eupatorine, Flavone, 3',5-dihydroxy-4',6, 7-trimethoxy-, Flavone, 3',5-dihydroxy-4',6,7-trimethoxy-, Flavone, 3',5-dihydroxy-4',6,7-trimethoxy- (8CI), 5,3'-dihydroxy-6,7,4'-trimethoxyflavone, 5,3’-dihydroxy-6,7,4’-trimethoxyflavon, eupatorin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Eupatorin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5388778000000007 |
| Inchi | InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
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