1.0 2019-08-26 17:00:24 UTC 2025-11-19 03:06:35 UTC FDB093497 formononetin methylated C26H28O16 596.494 596.137734822 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one daidzein OCC1O[C@@H](OC2O[C@H](C(O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)[C@@H](O)[C@@H]1O InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1 PKNXIIKRAPQZNT-ATVSXTNHSA-N belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Isoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone 7-hydroxyisoflavones Isoflavonoids Isoflavonoids a 4'-hydroxyisoflavone an isoflavone isoflavones logp 3.30 ALOGPS logs -3.48 ALOGPS solubility 8.49e-02 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_acidic 6.48 ChemAxon pka_strongest_basic -5.3 ChemAxon iupac 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one ChemAxon average_mass 596.494 ChemAxon mono_mass 596.137734822 ChemAxon smiles OCC1O[C@@H](OC2O[C@H](C(O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)[C@@H](O)[C@@H]1O ChemAxon formula C26H28O16 ChemAxon inchi InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1 ChemAxon inchikey PKNXIIKRAPQZNT-ATVSXTNHSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 69.7 ChemAxon polarizability 25.75 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1881 Specdb::NmrOneD 1947 Specdb::NmrOneD 166532 Specdb::MsMs 2236 Specdb::MsMs 2237 Specdb::MsMs 2238 Specdb::MsMs 5873 Specdb::MsMs 5874 Specdb::MsMs 5875 Specdb::MsMs 5876 Specdb::MsMs 5877 Specdb::MsMs 5878 Specdb::MsMs 5880 Specdb::MsMs 5881 Specdb::MsMs 5882 Specdb::MsMs 5883 Specdb::MsMs 5884 Specdb::MsMs 5885 Specdb::MsMs 5886 Specdb::MsMs 5887 Specdb::MsMs 11678 Specdb::MsMs 11679 Specdb::MsMs 11680 Specdb::MsMs 18350 Specdb::MsMs 18351 Specdb::MsMs 18352 Specdb::MsMs 20162 Specdb::MsMs 20163 Specdb::CMs 836 Specdb::CMs 2166 Specdb::CMs 5575 Specdb::CMs 30505 Specdb::CMs 31450 Specdb::CMs 32170 Specdb::CMs 38565 Specdb::CMs 160069 HMDB0003312 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 Soy milk Type 2 specific 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