1.0 2020-04-02 17:45:37 UTC 2020-04-02 17:45:39 UTC FDB097289 Gnetin C C28H22O6 454.478 454.141638428 5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1 KVGHRSAHESCTFR-PDCCCBJGSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 1-phenylcoumarans Alkyl aryl ethers Hydrocarbon derivatives Linear diarylheptanoids Oxacyclic compounds Resorcinols Stilbenes Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-phenylcoumaran 2-arylbenzofuran flavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Coumaran Ether Hydrocarbon derivative Linear 1,7-diphenylheptane skeleton Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Resorcinol Stilbene Styrene logp 4.52 ALOGPS logs -5.22 ALOGPS solubility 2.71e-03 g/l ALOGPS logp 5.96 ChemAxon pka_strongest_acidic 8.54 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol ChemAxon average_mass 454.478 ChemAxon mono_mass 454.141638428 ChemAxon smiles OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 ChemAxon formula C28H22O6 ChemAxon inchi InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1 ChemAxon inchikey KVGHRSAHESCTFR-PDCCCBJGSA-N ChemAxon polar_surface_area 110.38 ChemAxon refractivity 130.04 ChemAxon polarizability 49.25 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1259224 Specdb::MsMs 1259225 Specdb::MsMs 1259226 Specdb::MsMs 1374358 Specdb::MsMs 1374359 Specdb::MsMs 1374360 Milk (Cow) Type 2 specific 38.495 117.0 0.58 uM