1.0 2020-04-02 17:50:56 UTC 2020-04-02 17:50:57 UTC FDB097345 Quadrangularin A C30H26O12 578.526 578.142426277 (1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol (1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol O[C@H]1CC2=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29+,30+/m0/s1 GMISZFQPFDAPGI-PWFSPABBSA-N belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic compounds Phenylpropanoids and polyketides Stilbenes Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Indanes Organooxygen compounds Resorcinols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homopolycyclic compound Benzenoid Hydrocarbon derivative Indane Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol Resorcinol Stilbene logp 4.08 ALOGPS logs -5.13 ALOGPS solubility 3.36e-03 g/l ALOGPS logp 5.68 ChemAxon pka_strongest_acidic 8.31 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (1E)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol ChemAxon average_mass 578.526 ChemAxon mono_mass 578.142426277 ChemAxon smiles O[C@H]1CC2=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 ChemAxon formula C30H26O12 ChemAxon inchi InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29+,30+/m0/s1 ChemAxon inchikey GMISZFQPFDAPGI-PWFSPABBSA-N ChemAxon polar_surface_area 121.38 ChemAxon refractivity 130.21 ChemAxon polarizability 47.51 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1266982 Specdb::MsMs 1266983 Specdb::MsMs 1266984 Specdb::MsMs 1382032 Specdb::MsMs 1382033 Specdb::MsMs 1382034 Grape wine Type 2 specific Milk (Cow) Type 2 specific 2.1675 4.1 0.92 uM