1.0 2010-04-08 22:11:08 UTC 2019-11-26 03:09:38 UTC FDB014188 Licoagrochalcone B Isolated from hairy root cultures of Glycyrrhiza glabra (licorice). Licoagrochalcone B is found in tea and herbs and spices. 6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone C21H20O4 336.3811 336.136159128 (2E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one licoagrochalcone B COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1C=CC(C)(C)O2 InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+ BOJUBZPEDAAMPG-UXBLZVDNSA-N belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Retrochalcones Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Acryloyl compounds Alkyl aryl ethers Anisoles Aryl ketones Benzoyl derivatives Enones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Acryloyl-group Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic heteropolycyclic compound Aryl ketone Benzenoid Benzopyran Benzoyl Enone Ether Hydrocarbon derivative Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Retrochalcone Styrene Chalcones and dihydrochalcones logp 4.68 ALOGPS logs -5.38 ALOGPS solubility 1.41e-03 g/l ALOGPS logp 4.33 ChemAxon pka_strongest_acidic 7.87 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (2E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one ChemAxon average_mass 336.3811 ChemAxon mono_mass 336.136159128 ChemAxon smiles COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1C=CC(C)(C)O2 ChemAxon formula C21H20O4 ChemAxon inchi InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+ ChemAxon inchikey BOJUBZPEDAAMPG-UXBLZVDNSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 99.71 ChemAxon polarizability 37.43 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10237 Specdb::CMs 44416 Specdb::CMs 166878 Specdb::MsMs 58545 Specdb::MsMs 58546 Specdb::MsMs 58547 Specdb::MsMs 114486 Specdb::MsMs 114487 Specdb::MsMs 114488 Specdb::MsMs 2415352 Specdb::MsMs 2415353 Specdb::MsMs 2415354 Specdb::MsMs 2547368 Specdb::MsMs 2547369 Specdb::MsMs 2547370 HMDB35501 #<Reference:0x000055ce30977530> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442