1.0 2010-04-08 22:11:50 UTC 2018-05-29 01:18:53 UTC FDB015426 Myricanol 5-(6-galloylglucoside) Constituent of Myrica rubra (Chinese bayberry) Myricanol 5-(6-galloylglucoside) Myricanol 5-[galloyl-(->6)-glucoside] Myricanol 5-O-[(3,4,5-trihydroxybenzoyl)-(->6)-b-D-glucopyranoside] Myricanol 5-O-[(3,4,5-trihydroxybenzoyl)-(->6)-b-D-glucoside] Myricanol 5-O-[galloyl-(->6)-b-D-glucoside] C34H40O14 672.673 672.241805988 [6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate [6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 113204-18-5 COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1 InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3 PXTKHOHAJHGCKB-UHFFFAOYSA-N belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Meta,meta-bridged biphenyls Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Cyclic diarylheptanoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzoyl derivatives Carboxylic acid esters Galloyl esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyrogallols and derivatives Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Ether Gallic acid or derivatives Galloyl ester Glycosyl compound Hydrocarbon derivative M-hydroxybenzoic acid ester Meta,meta-bridged biphenyl Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenolic glycoside Polyol Pyrogallol derivative Secondary alcohol logp 2.72 ALOGPS logs -3.68 ALOGPS solubility 1.42e-01 g/l ALOGPS melting_point Mp 267-269° logp 3.41 ChemAxon pka_strongest_acidic 8.1 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac [6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 672.673 ChemAxon mono_mass 672.241805988 ChemAxon smiles COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1 ChemAxon formula C34H40O14 ChemAxon inchi InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3 ChemAxon inchikey PXTKHOHAJHGCKB-UHFFFAOYSA-N ChemAxon polar_surface_area 225.06 ChemAxon refractivity 168.95 ChemAxon polarizability 67.84 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96516 Specdb::MsMs 96517 Specdb::MsMs 96518 Specdb::MsMs 161007 Specdb::MsMs 161008 Specdb::MsMs 161009 Specdb::MsMs 2761849 Specdb::MsMs 2761850 Specdb::MsMs 2761851 Specdb::MsMs 2947344 Specdb::MsMs 2947345 Specdb::MsMs 2947346 Specdb::CMs 13816 Specdb::CMs 703980 Specdb::CMs 703981 Specdb::CMs 703982 Specdb::CMs 703983 Specdb::CMs 703984 Specdb::CMs 703985 Specdb::CMs 703986 Specdb::CMs 703987 Specdb::CMs 703988 Specdb::CMs 703989 Specdb::CMs 703990 Specdb::CMs 703991 Specdb::CMs 703992 Specdb::CMs 703993 Specdb::CMs 703994 Specdb::CMs 703995 Specdb::CMs 703996 Specdb::CMs 703997 Specdb::CMs 703998 Specdb::CMs 703999 Specdb::CMs 704000 Specdb::CMs 704001 Specdb::CMs 704002 Specdb::CMs 704003 HMDB36526 #<Reference:0x000055ce30c0f1d0>