1.0 2010-04-08 22:15:20 UTC 2018-05-29 01:48:42 UTC FDB020894 Isoacteoside A polyphenol compound found in foods of plant origin (PhenolExplorer) Isoacteoside Isoverbascoside C29H36O15 624.5871 624.205420482 {6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate {6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 61303-13-7 CC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+ FNMHEHXNBNCPCI-QPJJXVBHSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Carbonyl compounds Catechols Cinnamic acid esters Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Styrenes Tyrosols and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Coumaric acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol Styrene Tyrosol derivative logp 1.05 ALOGPS logs -2.84 ALOGPS solubility 9.12e-01 g/l ALOGPS logp 0.82 ChemAxon pka_strongest_acidic 9.01 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 624.5871 ChemAxon mono_mass 624.205420482 ChemAxon smiles CC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O ChemAxon formula C29H36O15 ChemAxon inchi InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+ ChemAxon inchikey FNMHEHXNBNCPCI-QPJJXVBHSA-N ChemAxon polar_surface_area 245.29 ChemAxon refractivity 148.4 ChemAxon polarizability 61.45 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 297646 Specdb::MsMs 297647 Specdb::MsMs 297648 Specdb::MsMs 339217 Specdb::MsMs 339218 Specdb::MsMs 339219 Specdb::MsMs 3060523 Specdb::MsMs 3060524 Specdb::MsMs 3060525 Specdb::MsMs 3110103 Specdb::MsMs 3110104 Specdb::MsMs 3110105 Specdb::CMs 14343 Specdb::CMs 47069 Specdb::CMs 560123 Specdb::CMs 560124 Specdb::CMs 560125 Specdb::CMs 560126 Specdb::CMs 560127 Specdb::CMs 560128 Specdb::CMs 560129 Specdb::CMs 560130 Specdb::CMs 560131 Specdb::CMs 560132 Specdb::CMs 560133 Specdb::CMs 560134 Specdb::CMs 560135 Specdb::CMs 560136 Specdb::CMs 560137 Specdb::CMs 560138 Specdb::CMs 560139 Specdb::CMs 560140 Specdb::CMs 560141 Specdb::CMs 560142 Specdb::CMs 560143 Specdb::CMs 560144 Specdb::CMs 560145 HMDB41025 546623 #<Reference:0x000055ce30565258> #<Reference:0x000055ce305650a0>