1.0 2019-08-26 17:01:14 UTC 2025-11-19 03:06:35 UTC FDB093516 buddlenol D C38H58O4 578.878 578.433510348 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol COC1=CC(\C=C\C(=O)O[C@H]2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=CC=C1O InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26?,28?,29-,30?,31?,32?,33?,37?,38+/m0/s1 NLHPCZDTMWKEFC-IDAQAZDRSA-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 Alkyl aryl ethers Anisoles Aromatic alcohols Dialkyl ethers Dimethoxybenzenes Furofuran lignans Furofurans Hydrocarbon derivatives Methoxyphenols Oxacyclic compounds Oxolanes Phenoxy compounds Primary alcohols Secondary alcohols 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 lignan logp 2.37 ALOGPS logs -4.23 ALOGPS solubility 3.83e-02 g/l ALOGPS logp 1.95 ChemAxon pka_strongest_acidic 9 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol ChemAxon average_mass 578.878 ChemAxon mono_mass 578.433510348 ChemAxon smiles COC1=CC(\C=C\C(=O)O[C@H]2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=CC=C1O ChemAxon formula C38H58O4 ChemAxon inchi InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26?,28?,29-,30?,31?,32?,33?,37?,38+/m0/s1 ChemAxon inchikey NLHPCZDTMWKEFC-IDAQAZDRSA-N ChemAxon polar_surface_area 163.99 ChemAxon refractivity 163.95 ChemAxon polarizability 66.87 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 13 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609217 Specdb::MsMs 3609218 Specdb::MsMs 3609219 Specdb::MsMs 3610408 Specdb::MsMs 3610409 Specdb::MsMs 3610410 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