3-Methoxyluteolin
PubChem CID: 5280681
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| Compound Synonyms | 3-O-Methylquercetin, 1486-70-0, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one, 3-O-Methyl Quercetin, Quercetin 3-methyl ether, 3',4',5,7-Tetrahydroxy-3-methoxyflavone, 3-Methylquercetol, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one, Quercetin 3-O-methyl ether, Quercetin-3-O-methyl ether, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one, 3-methoxyluteolin, NSC-154016, CHEBI:16860, 3-Methoxy-5,7,3',4'-tetrahydroxyflavone, 7J92C373RH, 3-Methoxy-3',4',5,7-tetrahydroxyflavone, 5,7,3',4'-Tetrahydroxy-3-methoxyflavone, METHYLQUERCETIN, 3-O-, CHEMBL163316, Flavone, 3',4',5,7-tetrahydroxy-3-methoxy-, QUERCETIN 3-MONOMETHYL ETHER, 1195659-35-8, NSC 154016, Quercetin-3-methyl ether, C16H12O7, MFCD00210588, Oprea1_264124, MLS000877018, SCHEMBL380558, UNII-7J92C373RH, 3-O-MQ, MEGxp0_000771, ACon1_000818, cid_5280681, DTXSID20164032, GLXC-16648, HMS2271J03, HY-N1860, TNP00037, BDBM50240896, LMPK12112729, NSC154016, AKOS015999072, FM25555, 3-O-Methylquercetin, >=97% (HPLC), NCGC00017391-01, NCGC00017391-02, NCGC00017391-03, NCGC00142365-01, DA-60282, Flavone,4',5,7-tetrahydroxy-3-methoxy-, MS-24652, PD150612, SMR000440662, CS-0017729, NS00097338, 3'',4'',5,7-tetrahydroxy-3-methoxyflavone, 3',4',5',7'-Tetrahydroxy-3-methoxyflavone, 5,7,3' ,4' -Tetrahydroxy-3-methoxyflavone, C04443, E87133, Q23068616, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-1-benzopyran-4-one), 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one, 3-Methoxy-3',4',5,7-tetrahydroxyflavone, 3-Methylquercetin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6)O)))))))cccccc6)O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Description | Quercetin 3-methyl ether, also known as 3',4',5,7-tetrahydroxy-3-methoxyflavone or isorhamnetin, is a member of the class of compounds known as 3-o-methylated flavonoids. 3-o-methylated flavonoids are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, quercetin 3-methyl ether is considered to be a flavonoid lipid molecule. Quercetin 3-methyl ether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-methyl ether can be synthesized from quercetin. Quercetin 3-methyl ether can also be synthesized into 3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranoside. Quercetin 3-methyl ether can be found in common bean, which makes quercetin 3-methyl ether a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P80457, P15121, Q03164, P46063, B2RXH2, P42858, P27695, P10636, P51450, Q962Y6, Q99714, P54132, P10253, P06746, O75164, P07550, O15648, Q96QE3, Q9UIF8, Q965D5, Q9UNA4, O89049, P39748, Q9Y253, Q9UBT6, P84022, P11021, P07378, Q28731, Q8IUX4, Q9H0H5, O94925, Q9HC16, O75496, Q99700, Q14191, Q16236, Q9NUW8, Q9NR56, O95398 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT47, NPT48, NPT1197, NPT49, NPT51, NPT149, NPT58, NPT60, NPT59 |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEPBGSIAWZTEJR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.642 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.45 |
| Synonyms | 3-methylquercetin, 3’-o-methyl-quercetin, quercetin 3-me ether, quercetin 3-methyl ether, quercetin, 3-methyl ether, quercetin-3-methyl ether, quercetin-3-methylether, quercetin-3-o-methyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3-Methoxyluteolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| 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 | -3.386925608695652 |
| Inchi | InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 |
| Smiles | COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pycnantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Afrocarpus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Vulgaris (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Reference:ISBN:9788172360481 - 8. Outgoing r'ship
FOUND_INto/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Aster Oharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Asterogyne Martiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Iris Milesii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 58. Outgoing r'ship
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