1.0 2010-04-08 22:11:05 UTC 2019-11-26 03:09:32 UTC FDB014108 Licoagrochalcone C Isolated from hairy root cultures of Glycyrrhiza glabra (licorice). Licoagrochalcone C is found in tea and herbs and spices. 3',4,4'-Trihydroxy-2-methoxy-3-prenylchalcone Licoagrochalcone C C21H22O5 354.3964 354.146723814 (2E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one licoagrochalcone C 6754-58-1 COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+ RDYZHQQZLIBKBP-WEVVVXLNSA-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 homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acryloyl compounds Alkyl aryl ethers Anisoles Aryl ketones Benzoyl derivatives Catechols Cinnamylphenols Enones Hydrocarbon derivatives Hydroxycinnamic acids and derivatives Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acryloyl-group Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic homomonocyclic compound Aryl ketone Benzenoid Benzoyl Catechol Cinnamylphenol Enone Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Retrochalcone Styrene Chalcones and dihydrochalcones logp 3.98 ALOGPS logs -4.95 ALOGPS solubility 3.98e-03 g/l ALOGPS logp 4.55 ChemAxon pka_strongest_acidic 7.93 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one ChemAxon average_mass 354.3964 ChemAxon mono_mass 354.146723814 ChemAxon smiles COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C ChemAxon formula C21H22O5 ChemAxon inchi InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+ ChemAxon inchikey RDYZHQQZLIBKBP-WEVVVXLNSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 103.53 ChemAxon polarizability 39.03 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11727 Specdb::CMs 44386 Specdb::CMs 170002 Specdb::MsMs 63570 Specdb::MsMs 63571 Specdb::MsMs 63572 Specdb::MsMs 120537 Specdb::MsMs 120538 Specdb::MsMs 120539 Specdb::MsMs 2474456 Specdb::MsMs 2474457 Specdb::MsMs 2474458 Specdb::MsMs 2491886 Specdb::MsMs 2491887 Specdb::MsMs 2491888 HMDB35428 #<Reference:0x000055ce32369650> 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