1.0 2019-08-26 17:01:16 UTC 2019-11-26 03:24:12 UTC FDB093517 hedyotisol A C41H60O4 616.927 616.449160412 (1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)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,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)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 COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CC[C@]5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1 InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28?,30?,33?,34?,35?,38-,39?,40?,41?/m1/s1 JBSUVXVGZSMGDJ-IPNOZDCUSA-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 3.21 ALOGPS logs -4.57 ALOGPS solubility 2.20e-02 g/l ALOGPS logp 2.26 ChemAxon pka_strongest_acidic 9.61 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)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 616.927 ChemAxon mono_mass 616.449160412 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OC2CCC34CC33CC[C@]5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC(=C)C(C)C)=C1 ChemAxon formula C41H60O4 ChemAxon inchi InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28?,30?,33?,34?,35?,38-,39?,40?,41?/m1/s1 ChemAxon inchikey JBSUVXVGZSMGDJ-IPNOZDCUSA-N ChemAxon polar_surface_area 213.68 ChemAxon refractivity 206.95 ChemAxon polarizability 82.52 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 16 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609220 Specdb::MsMs 3609221 Specdb::MsMs 3609222 Specdb::MsMs 3609223 Specdb::MsMs 3609224 Specdb::MsMs 3609225 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