1.0 2010-04-08 22:14:29 UTC 2019-11-26 03:17:44 UTC FDB019641 4',4''-Dihydroxyanigorootin Constituent of the rhizomes of Musa acuminata (dwarf banana). 4',4''-Dihydroxyanigorootin is found in fruits. 4',4''-Dihydroxyanigorootin C38H22O8 606.5765 606.13146768 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1 InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H MQHLUOTXEDJGPU-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. Isoflavans Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Aryl alkyl ketones Benzene and substituted derivatives Hemiacetals Hydrocarbon derivatives Naphthopyranones Organic oxides Oxacyclic compounds Phenalanes Phenylnaphthalenes Pyranones and derivatives Xanthenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Dibenzopyran Hemiacetal Hydrocarbon derivative Isoflavan Ketone Monocyclic benzene moiety Naphthalene Naphthopyran Naphthopyranone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenalane Phenol Phenylnaphthalene Pyran Pyranone Xanthene logp 5.21 ALOGPS logs -5.32 ALOGPS solubility 2.92e-03 g/l ALOGPS logp 6.39 ChemAxon pka_strongest_acidic 8.86 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione ChemAxon average_mass 606.5765 ChemAxon mono_mass 606.13146768 ChemAxon smiles OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1 ChemAxon formula C38H22O8 ChemAxon inchi InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H ChemAxon inchikey MQHLUOTXEDJGPU-UHFFFAOYSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 167.11 ChemAxon polarizability 63.39 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 291556 Specdb::MsMs 291557 Specdb::MsMs 291558 Specdb::MsMs 331507 Specdb::MsMs 331508 Specdb::MsMs 331509 Specdb::MsMs 2324314 Specdb::MsMs 2324315 Specdb::MsMs 2324316 Specdb::MsMs 2610917 Specdb::MsMs 2610918 Specdb::MsMs 2610919 Specdb::CMs 11585 Specdb::CMs 46665 Specdb::CMs 480285 Specdb::CMs 480286 Specdb::CMs 480287 Specdb::CMs 480288 Specdb::CMs 480289 Specdb::CMs 480290 Specdb::CMs 480291 Specdb::CMs 480292 Specdb::CMs 480293 Specdb::CMs 480294 Specdb::CMs 480295 Specdb::CMs 480296 Specdb::CMs 480297 Specdb::CMs 480298 Specdb::CMs 792240 HMDB39973 #<Reference:0x000055ce32aeb1d0> Fruits Unknown generic