1.0 2019-08-26 17:01:19 UTC 2019-11-26 03:24:12 UTC FDB093518 methoxyhedyotisol A C44H78O2 639.106 638.600181752 (1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol [H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)C(C)C InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1 BHGYUIZFHKUJAB-ZBGFAQEVSA-N belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Furanoid lignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aromatic alcohols Dialkyl ethers Dimethoxybenzenes Furofuran lignans Furofurans Hydrocarbon derivatives Methoxyphenols Oxacyclic compounds Oxolanes Phenoxy compounds Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic heteropolycyclic compound Benzenoid Dialkyl ether Dimethoxybenzene Ether Furanoid lignan Furofuran Furofuran lignan skeleton Hydrocarbon derivative M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxolane Phenol Phenol ether Phenoxy compound Primary alcohol Secondary alcohol logp 2.98 ALOGPS logs -4.50 ALOGPS solubility 2.66e-02 g/l ALOGPS logp 2.1 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol ChemAxon average_mass 639.106 ChemAxon mono_mass 638.600181752 ChemAxon smiles [H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)C(C)C ChemAxon formula C44H78O2 ChemAxon inchi InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1 ChemAxon inchikey BHGYUIZFHKUJAB-ZBGFAQEVSA-N ChemAxon polar_surface_area 222.91 ChemAxon refractivity 213.42 ChemAxon polarizability 85.63 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 17 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609226 Specdb::MsMs 3609227 Specdb::MsMs 3609228 Specdb::MsMs 3609229 Specdb::MsMs 3609230 Specdb::MsMs 3609231 Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949