1.0 2010-04-08 22:09:47 UTC 2025-11-18 23:30:21 UTC FDB011702 Licoagrone Isolated from hairy root cultures of Glycyrrhiza glabra. Licoagrone is found in tea and herbs and spices. C45H42O10 742.809 742.277797564 2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one 2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one CC(C)=CCC1=CC2=C(OC(C(=O)C3=CC(CC=C(C)C)=C(O)C=C3)(C2=O)C2=C(\C=C3/OC4=C(C=CC(O)=C4CC=C(C)C)C3=O)C=C(O)C(O)=C2)C=C1O InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20- MEJLVLSNRYLDSG-MDCVPAOJSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alkyl-phenylketones Aryl alkyl ketones Aurone flavonoids Benzofurans Benzoyl derivatives Catechols Coumarans Hydrocarbon derivatives Organic oxides Oxacyclic compounds Stilbenes 1-hydroxy-2-unsubstituted benzenoid 2-arylbenzofuran flavonoid Alkyl aryl ether Alkyl-phenylketone Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Aurone Benzenoid Benzofuran Benzoyl Catechol Coumaran Ether Hydrocarbon derivative Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenylketone Stilbene logp 6.45 ALOGPS logs -5.92 ALOGPS solubility 9.00e-04 g/l ALOGPS logp 9.52 ChemAxon pka_strongest_acidic 6.96 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one ChemAxon average_mass 742.809 ChemAxon mono_mass 742.277797564 ChemAxon smiles CC(C)=CCC1=CC2=C(OC(C(=O)C3=CC(CC=C(C)C)=C(O)C=C3)(C2=O)C2=C(\C=C3/OC4=C(C=CC(O)=C4CC=C(C)C)C3=O)C=C(O)C(O)=C2)C=C1O ChemAxon formula C45H42O10 ChemAxon inchi InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20- ChemAxon inchikey MEJLVLSNRYLDSG-MDCVPAOJSA-N ChemAxon polar_surface_area 170.82 ChemAxon refractivity 214.36 ChemAxon polarizability 79.72 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 108972 Specdb::MsMs 108973 Specdb::MsMs 108974 Specdb::MsMs 176310 Specdb::MsMs 176311 Specdb::MsMs 176312 Specdb::MsMs 2828923 Specdb::MsMs 2828924 Specdb::MsMs 2828925 Specdb::MsMs 2853469 Specdb::MsMs 2853470 Specdb::MsMs 2853471 Specdb::CMs 65877 Specdb::CMs 772488 Specdb::CMs 772489 Specdb::CMs 772490 Specdb::CMs 772491 Specdb::CMs 772492 Specdb::CMs 772493 Specdb::CMs 772494 Specdb::CMs 772495 Specdb::CMs 772496 Specdb::CMs 772497 Specdb::CMs 772498 Specdb::CMs 772499 Specdb::CMs 772500 Specdb::CMs 772501 Specdb::CMs 772502 Specdb::CMs 772503 Specdb::CMs 772504 Specdb::CMs 772505 Specdb::CMs 772506 Specdb::CMs 772507 HMDB33614 #<Reference:0x000055ce3197f1d0> 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