1.0 2020-04-02 17:55:24 UTC 2025-11-19 03:07:59 UTC FDB097392 Viniferin-alpha C42H30O9 678.693 678.188982546 (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol [H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 KUTVNHOAKHJJFL-ZSIJVUTGSA-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 Alkyl aryl ethers Benzene and substituted derivatives Coumarans Hydrocarbon derivatives Oxacyclic compounds Polyols 1-hydroxy-2-unsubstituted benzenoid 2-arylbenzofuran flavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Coumaran Ether Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol 1-benzofurans macrocycle polyphenol logp 5.91 ALOGPS logs -5.46 ALOGPS solubility 2.36e-03 g/l ALOGPS logp 7.67 ChemAxon pka_strongest_acidic 8.69 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol ChemAxon average_mass 678.693 ChemAxon mono_mass 678.188982546 ChemAxon smiles [H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 ChemAxon formula C42H30O9 ChemAxon inchi InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 ChemAxon inchikey KUTVNHOAKHJJFL-ZSIJVUTGSA-N ChemAxon polar_surface_area 149.07 ChemAxon refractivity 187.75 ChemAxon polarizability 70.44 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239599 Specdb::MsMs 239600 Specdb::MsMs 239601 Specdb::MsMs 241654 Specdb::MsMs 241655 Specdb::MsMs 241656 Specdb::MsMs 3610354 Specdb::MsMs 3610355 Specdb::MsMs 3610356 Specdb::MsMs 3611131 Specdb::MsMs 3611132 Specdb::MsMs 3611133 Milk (Cow) Type 2 specific 119.55 336.0 1.2 uM