1.0 2010-04-08 22:10:05 UTC 2019-11-26 03:06:30 UTC FDB012275 Sagecoumarin Constituent of Salvia officinalis (sage). Sagecoumarin is found in herbs and spices and common sage. C27H20O12 536.4405 536.095476104 2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid 2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxochromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(OC2=CC3=C(OC2=O)C=C(O)C(O)=C3)C=C1 InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+ FGLLLJUSIHHQKZ-ZZXKWVIFSA-N belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. 6,7-dihydroxycoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 7-hydroxycoumarins Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Diarylethers Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Phenol ethers Phenoxy compounds Phenylpropanoic acids Pyranones and derivatives Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-phenylpropanoic-acid 6,7-dihydroxycoumarin 7-hydroxycoumarin Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Diaryl ether Dicarboxylic acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Lactone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Pyran Pyranone Styrene logp 3.80 ALOGPS logs -4.82 ALOGPS solubility 8.16e-03 g/l ALOGPS logp 4.07 ChemAxon pka_strongest_acidic 3.1 ChemAxon pka_strongest_basic -5.1 ChemAxon iupac 2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid ChemAxon average_mass 536.4405 ChemAxon mono_mass 536.095476104 ChemAxon smiles OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(OC2=CC3=C(OC2=O)C=C(O)C(O)=C3)C=C1 ChemAxon formula C27H20O12 ChemAxon inchi InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+ ChemAxon inchikey FGLLLJUSIHHQKZ-ZZXKWVIFSA-N ChemAxon polar_surface_area 200.28 ChemAxon refractivity 134.65 ChemAxon polarizability 50.88 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16490 Specdb::CMs 43667 Specdb::CMs 251334 Specdb::CMs 251335 Specdb::CMs 251336 Specdb::CMs 251337 Specdb::CMs 251338 Specdb::CMs 251339 Specdb::CMs 251340 Specdb::CMs 251341 Specdb::CMs 251342 Specdb::CMs 251343 Specdb::CMs 251344 Specdb::CMs 251345 Specdb::CMs 251346 Specdb::CMs 251347 Specdb::CMs 251348 Specdb::CMs 251349 Specdb::CMs 251350 Specdb::CMs 251351 Specdb::CMs 251352 Specdb::CMs 251353 Specdb::CMs 251354 Specdb::CMs 251355 Specdb::CMs 251356 Specdb::MsMs 79140 Specdb::MsMs 79141 Specdb::MsMs 79142 Specdb::MsMs 139677 Specdb::MsMs 139678 Specdb::MsMs 139679 Specdb::MsMs 2801974 Specdb::MsMs 2801975 Specdb::MsMs 2801976 Specdb::MsMs 2879957 Specdb::MsMs 2879958 Specdb::MsMs 2879959 HMDB34035 #<Reference:0x000055ce3037ce78> Common sage Type 1 specific Salvia officinalis 38868 Herbs and Spices Unknown generic