Cirsimaritin
PubChem CID: 188323
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| Compound Synonyms | Cirsimaritin, 6601-62-3, Scrophulein, Skrofulein, 4',5-Dihydroxy-6,7-dimethoxyflavone, 7-Methylcapillarisin, 6-Methoxygenkwanin, cirsimartin, 6,7-Dimethoxyscutellarein, F59VJ7UX6B, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one, CIRCIMARITIN, CIRSITAKAOGENIN, CIRSUMARITIN, CHEBI:81337, 5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-, CHEMBL348436, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromen-4-one, DTXSID00216220, 4',5-dihydroxy-6,7-dimethoxy-flavone, SCUTELLAREIN 6,7-DIMETHYL ETHER, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, Flavone, 4',5-dihydroxy-6,7-dimethoxy-, UNII-F59VJ7UX6B, MLS000876998, cid_188323, MEGxp0_000498, SCHEMBL1663486, ACon1_000850, DTXCID00138711, PubChem SID: 26725076, ZIIAJIWLQUVGHB-UHFFFAOYSA-N, HMS2271M05, BCP28927, HY-N6648, BDBM50049394, LMPK12111163, AKOS030556306, FC69723, 5,4''-Dihydroxy-6,7-dimethoxyflavone, Cirsimaritin, >=90% (LC/MS-ELSD), (5,4'-Dihydroxy-6,7-dimethoxyflavone), NCGC00169297-01, DA-67498, MS-24601, SMR000440660, CS-0067284, NS00097247, C17785, E80636, BRD-K58305393-001-01-2, Q27155276, 5-Hydroxy-2-(4-hydroxy-phenyl)-6,7-dimethoxy-chromen-4-one, 5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one #, Scutellarein 6,7-dimethylether, 4',5-Dihydroxy-6,7-dimethoxyflavone, Skrofulein, Scrophulein, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-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 | COcccoccc=O)c6cc%10OC)))O)))))cccccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Description | Cirsimaritin, also known as 4',5-dihydroxy-6,7-dimethoxyflavone or scrophulein, 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, cirsimaritin is considered to be a flavonoid lipid molecule. Cirsimaritin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsimaritin can be found in a number of food items such as italian oregano, lemon verbena, winter savory, and rosemary, which makes cirsimaritin 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 | 468.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099, P30543, P0DMS8, Q965D6, P80457, P35354, P23219, P07943, B2RXH2, P10636, P06746, P04062, Q96QE3, Q9UIF8, Q9UNA4, Q9Y253, P08659, P43220, P63092, Q86831, Q9NUW8, P37136, n.a., P31749, P05067, P22411 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT218, NPT48, NPT51, NPT59 |
| Xlogp | 2.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIIAJIWLQUVGHB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.668 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.628 |
| Synonyms | 4',5-Dihydroxy-6,7-dimethoxyflavone, Flavone, 4',5-dihydroxy-6,7-dimethoxy-, Skrofulein, 7-Methylcapillarisin, Scrophulein, Cirsimaritin, 4',5-Dihydroxy-6,7-dimethoxy-flavone, 5,4'-dihydroxy-6,7-dimethoxyflavone (cirsimaritin), 6-methoxygenkwanin, 7-methylcapillarisin, cirsimaritin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Cirsimaritin |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4724992086956528 |
| Inchi | InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC |
| 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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