1.0 2010-04-08 22:10:47 UTC 2025-11-18 23:46:26 UTC FDB013555 Edulone A Constituent of Plectranthus edulis (oromo dinich). Edulone A is found in root vegetables. C22H22O8 414.4053 414.13146768 2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate 2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate 68421-12-5 CC(COC(C)=O)C1=C(O)C2=C(C(O)=C1O)C1(C)CCC3=C(C)C(=O)OC(=C13)C2=O InChI=1S/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3 MLTCCXPBXYMUMQ-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Naphthopyranones Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyranones Aromatic heteropolycyclic compounds Aryl ketones Carboxylic acid esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Naphthalenes Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives Vinylogous acids Aromatic heteropolycyclic compound Aryl ketone Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Naphthalene Naphthopyranone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Polyol Pyran Pyranone Vinylogous acid logp 2.67 ALOGPS logs -3.86 ALOGPS solubility 5.72e-02 g/l ALOGPS melting_point Mp 153-159° dec. logp 2.81 ChemAxon pka_strongest_acidic 7.62 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate ChemAxon average_mass 414.4053 ChemAxon mono_mass 414.13146768 ChemAxon smiles CC(COC(C)=O)C1=C(O)C2=C(C(O)=C1O)C1(C)CCC3=C(C)C(=O)OC(=C13)C2=O ChemAxon formula C22H22O8 ChemAxon inchi InChI=1S/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3 ChemAxon inchikey MLTCCXPBXYMUMQ-UHFFFAOYSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 107.14 ChemAxon polarizability 41.99 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21774 Specdb::CMs 44111 Specdb::CMs 170037 Specdb::MsMs 77538 Specdb::MsMs 77539 Specdb::MsMs 77540 Specdb::MsMs 137688 Specdb::MsMs 137689 Specdb::MsMs 137690 Specdb::MsMs 2286190 Specdb::MsMs 2286191 Specdb::MsMs 2286192 Specdb::MsMs 3083463 Specdb::MsMs 3083464 Specdb::MsMs 3083465 HMDB34960 #<Reference:0x000055ce324f5050> Root vegetables Unknown generic