5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4-benzopyrone
PubChem CID: 5320438
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| Compound Synonyms | Pectolinarigenin, 520-12-7, Pectolinaringenin, 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4-benzopyrone, 5,7-Dihydroxy-4',6-dimethoxyflavone, 5,7-Dihydroxy-6,4'-dimethoxyflavone, 6-methoxyacacetin, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one, NSC-106403, 4'-Methylcapillarisin, scutellarein-6,4'-dimethyl ether, 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, CHEMBL78010, Flavone, 5,7-dihydroxy-4',6-dimethoxy-, 4U3UZ1K35N, CHEBI:81336, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, UNII-4U3UZ1K35N, EINECS 208-286-0, MFCD00017444, NSC 106403, ST077090, 6,4'-dimethoxyscutellarein, Pectolinarigenin (Standard), 6-methoxy-4'-methylapigenin, Oprea1_140721, PECTOLINARIGENIN [MI], MLS001049045, SCHEMBL243686, ACon1_001597, cid_5320438, HY-N0493R, DTXSID20199960, scutellarein 6,4'-dimethyl ether, GLXC-13352, HMS2270F07, HY-N0493, BDBM50064896, LMPK12111164, NSC106403, s3255, STL564459, AKOS002140587, Flavone,7-dihydroxy-4',6-dimethoxy-, FS66113, NCGC00180341-01, AC-34438, AS-70342, DA-66539, SMR000387018, CS-0009009, NS00032401, C17784, Q15425293, 4,5-Dihydroxy-6-methoxy-2-(4-methoxy-phenyl)-chromen-7-one, 5,7-Dihydroxy-6-methoxy-2-(4-methoxy-phenyl)-chromen-4-one, 4H-1-Benzopyran-4-one,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-, 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6))ccc=O)cco6)cccc6O))OC)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Description | Pectolinarigenin, also known as 5,7-dihydroxy-4',6-dimethoxyflavone or 4'-methylcapillarisin, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, pectolinarigenin is considered to be a flavonoid lipid molecule. Pectolinarigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pectolinarigenin can be found in sunflower and tarragon, which makes pectolinarigenin a potential biomarker for the consumption of these food products. Pectolinarigenin is a Cirsium isolate with anti-inflammatory activity and belongs to the flavones . |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9BUF5, n.a., P80457, Q04206, P51151, Q27686, P10636, P51450, Q194T2, Q03164, O15118, P06746, Q96QE3, P08659, O94925, O75496, Q99700, P38398, Q13526, Q9NUW8, Q03431, P63092, P41143, P34972, P21554, P35372, P10721, P22303 |
| Iupac Name | 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT537, NPT51, NPT538, NPT59, NPT271, NPT1479 |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPQLHGCIAUEJQK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.751 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.707 |
| Synonyms | 5, 7-Dihydroxy-4',6-dimethoxyflavone, 5,7-Dihydroxy-4',6-dimethoxyflavone, 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4-benzopyrone, 5,7-Dihydroxy-6, 4'-dimethoxyflavone, 5,7-Dihydroxy-6,4'-dimethoxyflavone, Flavone, 5,7-dihydroxy-4',6-dimethoxy-, Flavone, 5,7-dihydroxy-4',6-dimethoxy- (8CI), Pectolinarigenin, Pectolinaringenin, 4'-methylcapillarisin, pectolinarigenin, pectolinarigenin (4'-6-dimethyl scutellarein), pectolinarigenin(6,4'-dimethylscutellarein), pectolinaringenin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4-benzopyrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.472499208695652 |
| Inchi | InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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