1.0 2010-04-08 22:11:08 UTC 2019-11-26 03:09:38 UTC FDB014186 Isoxanthohumol B Constituent of hops (Humulus lupulus). Isoxanthohumol B is found in alcoholic beverages and cereals and cereal products. Isodehydrocloxanthohumol hydrate Isoxanthohumol B C21H22O6 370.3958 370.141638436 (2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ JMHUVLCRYBTWKZ-RMKNXTFCSA-N belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. 2'-Hydroxychalcones Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Acryloyl compounds Alkyl aryl ethers Anisoles Aryl ketones Enones Hydrocarbon derivatives Hydroxycinnamic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2'-hydroxychalcone 2,2-dimethyl-1-benzopyran Acryloyl-group Alcohol Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic heteropolycyclic compound Aryl ketone Benzenoid Benzopyran Chromane Enone Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Secondary alcohol Styrene Vinylogous acid logp 2.74 ALOGPS logs -4.27 ALOGPS solubility 1.97e-02 g/l ALOGPS logp 3.5 ChemAxon pka_strongest_acidic 8.44 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one ChemAxon average_mass 370.3958 ChemAxon mono_mass 370.141638436 ChemAxon smiles COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C21H22O6 ChemAxon inchi InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ ChemAxon inchikey JMHUVLCRYBTWKZ-RMKNXTFCSA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 102.2 ChemAxon polarizability 39.53 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12282 Specdb::CMs 44414 Specdb::CMs 161085 Specdb::MsMs 72252 Specdb::MsMs 72253 Specdb::MsMs 72254 Specdb::MsMs 131100 Specdb::MsMs 131101 Specdb::MsMs 131102 Specdb::MsMs 2438461 Specdb::MsMs 2438462 Specdb::MsMs 2438463 Specdb::MsMs 2523348 Specdb::MsMs 2523349 Specdb::MsMs 2523350 HMDB35499 #<Reference:0x000055ce31c85208> Alcoholic beverages Unknown generic Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic