1.0 2010-04-08 22:12:24 UTC 2019-11-26 03:13:09 UTC FDB016384 3,3',4',5,5',8-Hexahydroxyflavone Isolated from Cassia tora (charota). 3,3',4',5,5',8-Hexahydroxyflavone is found in coffee and coffee products, herbs and spices, and pulses. 3,5,8-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9CI 3,5,8,3',4',5'-Hexahydroxyflavone 3',4',5,5',8-Pentahydroxyflavonol C15H10O8 318.2351 318.037567296 3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 90332-28-8 OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1 InChI=1S/C15H10O8/c16-6-1-2-7(17)15-10(6)12(21)13(22)14(23-15)5-3-8(18)11(20)9(19)4-5/h1-4,16-20,22H JGTKWAPKKUUANC-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Flavonols Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 8-hydroxyflavonoids Benzene and substituted derivatives Chromones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives Pyrogallols and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavone 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 8-hydroxyflavonoid Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Chromone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Pyran Pyranone Pyrogallol derivative Vinylogous acid Flavones and Flavonols logp 1.64 ALOGPS logs -2.98 ALOGPS solubility 3.34e-01 g/l ALOGPS melting_point Mp 297-300° dec. logp 1.85 ChemAxon pka_strongest_acidic 7.85 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one ChemAxon average_mass 318.2351 ChemAxon mono_mass 318.037567296 ChemAxon smiles OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1 ChemAxon formula C15H10O8 ChemAxon inchi InChI=1S/C15H10O8/c16-6-1-2-7(17)15-10(6)12(21)13(22)14(23-15)5-3-8(18)11(20)9(19)4-5/h1-4,16-20,22H ChemAxon inchikey JGTKWAPKKUUANC-UHFFFAOYSA-N ChemAxon polar_surface_area 147.68 ChemAxon refractivity 78.84 ChemAxon polarizability 29.33 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21238 Specdb::CMs 45340 Specdb::CMs 158329 Specdb::MsMs 79218 Specdb::MsMs 79219 Specdb::MsMs 79220 Specdb::MsMs 139767 Specdb::MsMs 139768 Specdb::MsMs 139769 Specdb::MsMs 2435749 Specdb::MsMs 2435750 Specdb::MsMs 2435751 Specdb::MsMs 2526009 Specdb::MsMs 2526010 Specdb::MsMs 2526011 HMDB37357 #<Reference:0x000055ce3169de30> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Herbs and Spices Unknown generic Pulses Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390