1.0 2010-04-08 22:05:30 UTC 2020-02-24 19:10:37 UTC FDB002746 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one Isolated from Sesamum indicum (sesame). 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one is found in fats and oils and sesame. 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 9CI 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one 3',4',5,6-Tetrahydroxy-7-methoxy-flavone 3',4',5,6-Tetrahydroxy-7-methoxyflavone 5,6,3',4'-Tetrahydroxy-7-methoxyflavone Flavone, 3',4',5,6-tetrahydroxy-7-methoxy- Pedalitin C16H12O7 316.2623 316.058302738 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one pedalitin 22384-63-0 COC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 QWUHUBDKQQPMQG-UHFFFAOYSA-N belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 6-hydroxyflavonoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Catechols Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 6-hydroxyflavonoid 7-methoxyflavonoid-skeleton Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone Ether Flavone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Vinylogous acid Flavones and Flavonols Flavones and Flavonols flavones monomethoxyflavone tetrahydroxyflavone logp 2.76 ALOGPS logs -3.38 ALOGPS solubility 1.32e-01 g/l ALOGPS melting_point Mp 300-301° dec. logp 2.25 ChemAxon pka_strongest_acidic 8.43 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one ChemAxon average_mass 316.2623 ChemAxon mono_mass 316.058302738 ChemAxon smiles COC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 ChemAxon formula C16H12O7 ChemAxon inchi InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 ChemAxon inchikey QWUHUBDKQQPMQG-UHFFFAOYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 81.36 ChemAxon polarizability 30.7 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13822 Specdb::CMs 42175 Specdb::CMs 174738 Specdb::MsMs 90363 Specdb::MsMs 90364 Specdb::MsMs 90365 Specdb::MsMs 153501 Specdb::MsMs 153502 Specdb::MsMs 153503 Specdb::MsMs 3048332 Specdb::MsMs 3048333 Specdb::MsMs 3048334 Specdb::MsMs 3118301 Specdb::MsMs 3118302 HMDB30804 #<Reference:0x000055ce327b0128> Fats and oils Unknown generic Sesame Type 1 specific Sesamum orientale 4182