1.0 2010-04-08 22:11:03 UTC 2019-11-26 03:09:27 UTC FDB014046 Licoagrodin Isolated from hairy root cultures of Glycyrrhiza glabra (licorice). Licoagrodin is found in tea and herbs and spices. C45H44O9 728.8255 728.298533006 5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,22-bis(3-methylbut-2-en-1-yl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.0¹,⁹.0²,⁷.0¹¹,¹⁶.0¹⁸,²⁷.0²⁰,²⁵]octacosa-2(7),3,5,11,13,15,20,22,24-nonaen-19-one 5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,22-bis(3-methylbut-2-en-1-yl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.0¹,⁹.0²,⁷.0¹¹,¹⁶.0¹⁸,²⁷.0²⁰,²⁵]octacosa-2(7),3,5,11,13,15,20,22,24-nonaen-19-one CC(C)=CCC1=C(O)C=CC(=C1)C12OC34C(OC5=C3C=CC(O)=C5CC=C(C)C)OC3=CC(O)=CC=C3C4C1C(=O)C1=CC(CC=C(C)C)=C(O)C=C1O2 InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3 IUNNUKJWKPJUCQ-UHFFFAOYSA-N belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. 6-prenylated flavanones Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 3'-prenylated flavanones 4'-hydroxyflavonoids 7-hydroxyflavonoids Aryl alkyl ketones Benzene and substituted derivatives Chromones Coumarans Coumaronochromenes Furans Furopyrans Hydrocarbon derivatives Isoflavans Ketals Organic oxides Oxacyclic compounds Polyols Pyrans Tetrahydrofurans 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3'-prenylated flavan 3'-prenylated flavanone 4'-hydroxyflavonoid 6-prenylated flavanone 7-hydroxyflavonoid Acetal Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Chromone Coumaran Coumaronochromene Furan Furopyran Hydrocarbon derivative Hydroxyflavonoid Isoflavan Isoflavonoid Ketal Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Pyran Tetrahydrofuran logp 6.69 ALOGPS logs -5.83 ALOGPS solubility 1.07e-03 g/l ALOGPS logp 10.46 ChemAxon pka_strongest_acidic 7.52 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,22-bis(3-methylbut-2-en-1-yl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.0¹,⁹.0²,⁷.0¹¹,¹⁶.0¹⁸,²⁷.0²⁰,²⁵]octacosa-2(7),3,5,11,13,15,20,22,24-nonaen-19-one ChemAxon average_mass 728.8255 ChemAxon mono_mass 728.298533006 ChemAxon smiles CC(C)=CCC1=C(O)C=CC(=C1)C12OC34C(OC5=C3C=CC(O)=C5CC=C(C)C)OC3=CC(O)=CC=C3C4C1C(=O)C1=CC(CC=C(C)C)=C(O)C=C1O2 ChemAxon formula C45H44O9 ChemAxon inchi InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3 ChemAxon inchikey IUNNUKJWKPJUCQ-UHFFFAOYSA-N ChemAxon polar_surface_area 134.91 ChemAxon refractivity 207.53 ChemAxon polarizability 78.77 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 79293 Specdb::MsMs 79294 Specdb::MsMs 79295 Specdb::MsMs 139851 Specdb::MsMs 139852 Specdb::MsMs 139853 Specdb::MsMs 2350039 Specdb::MsMs 2350040 Specdb::MsMs 2350041 Specdb::MsMs 2589535 Specdb::MsMs 2589536 Specdb::MsMs 2589537 Specdb::CMs 765582 Specdb::CMs 765583 Specdb::CMs 765584 Specdb::CMs 765585 Specdb::CMs 765586 Specdb::CMs 765587 Specdb::CMs 765588 Specdb::CMs 765589 Specdb::CMs 765590 Specdb::CMs 765591 Specdb::CMs 765592 Specdb::CMs 765593 Specdb::CMs 765594 Specdb::CMs 765595 HMDB35372 #<Reference:0x000055ce304d2368> 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