1.0 2026-09-21 21:48:27 UTC 2026-09-21 21:48:27 UTC FDB117148 Neobavaisoflavone 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one C20H18O4 322.36 322.12050906 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one neobavaisoflavone CC(C)=CCC1=CC(=CC=C1O)C1=COC2=CC(O)=CC=C2C1=O InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3 OBGPEBYHGIUFBN-UHFFFAOYSA-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 logp 4.24 ALOGPS logs -4.68 ALOGPS solubility 6.68e-03 g/l ALOGPS logp 4.46 ChemAxon pka_strongest_acidic 6.48 ChemAxon pka_strongest_basic -5.3 ChemAxon iupac 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one ChemAxon average_mass 322.36 ChemAxon mono_mass 322.12050906 ChemAxon smiles CC(C)=CCC1=CC(=CC=C1O)C1=COC2=CC(O)=CC=C2C1=O ChemAxon formula C20H18O4 ChemAxon inchi InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3 ChemAxon inchikey OBGPEBYHGIUFBN-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 93.94 ChemAxon polarizability 35.33 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2232340 Specdb::MsMs 2253025 Specdb::MsMs 2253427 Specdb::MsMs 2255075 Specdb::MsMs 2255517 Specdb::MsMs 2257120 Specdb::MsMs 2257454 Specdb::MsMs 2259163 Specdb::MsMs 2259418 Specdb::CMs 110096 Specdb::CMs 123008 Specdb::CMs 947826 Specdb::CMs 947827 Specdb::CMs 947828 Specdb::CMs 947829 Specdb::CMs 947830 Specdb::CMs 947831