1.0 2010-04-08 22:15:24 UTC 2019-11-26 03:19:45 UTC FDB021007 Artonin R Isolated from Artocarpus heterophyllus (jackfruit). Artonin R is found in fruits. Artonin R C31H30O10 562.5639 562.18389718 methyl 21-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-7,14-dihydroxy-18,18-dimethyl-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate methyl 21-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-7,14-dihydroxy-18,18-dimethyl-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate 161017-01-2 COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2\C=C\C(C)(C)OO)C1=O)C(C)=C InChI=1S/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3/b11-9+ DHSZUELPJXKISQ-PKNBQFBNSA-N belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Pyranoxanthones Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Alkyl hydroperoxides Aryl alkyl ketones Chromones Heteroaromatic compounds Hydrocarbon derivatives Indanones Methyl esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Peroxols Pyranochromenes Pyranones and derivatives Styrenes Tertiary alcohols Vinylogous acids 2,2-dimethyl-1-benzopyran Alcohol Alkyl aryl ether Alkyl hydroperoxide Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroperoxide Indane Indanone Ketone Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Peroxol Pyran Pyranochromene Pyranone Pyranoxanthone Styrene Tertiary alcohol Vinylogous acid logp 3.03 ALOGPS logs -5.20 ALOGPS solubility 3.56e-03 g/l ALOGPS melting_point Mp 173° logp 4.87 ChemAxon pka_strongest_acidic 9.14 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac methyl 21-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-7,14-dihydroxy-18,18-dimethyl-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁵,²⁰]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate ChemAxon average_mass 562.5639 ChemAxon mono_mass 562.18389718 ChemAxon smiles COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2\C=C\C(C)(C)OO)C1=O)C(C)=C ChemAxon formula C31H30O10 ChemAxon inchi InChI=1S/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3/b11-9+ ChemAxon inchikey DHSZUELPJXKISQ-PKNBQFBNSA-N ChemAxon polar_surface_area 148.82 ChemAxon refractivity 150.62 ChemAxon polarizability 59.29 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15270 Specdb::CMs 47132 Specdb::CMs 282024 Specdb::CMs 349481 Specdb::CMs 349482 Specdb::CMs 349483 Specdb::CMs 349484 Specdb::CMs 349485 Specdb::MsMs 299863 Specdb::MsMs 299864 Specdb::MsMs 299865 Specdb::MsMs 341998 Specdb::MsMs 341999 Specdb::MsMs 342000 Specdb::MsMs 2791937 Specdb::MsMs 2791938 Specdb::MsMs 2791939 Specdb::MsMs 2916926 Specdb::MsMs 2916927 Specdb::MsMs 2916928 HMDB41125 #<Reference:0x000055ce32436650> Fruits Unknown generic