1.0 2010-04-08 22:11:23 UTC 2019-11-26 03:10:31 UTC FDB014637 Obacunone Constituent of Citrus subspecies, Fortunella margarita (oval kumquat) and Casimiroa edulis (Mexican apple). Obacunone is found in many foods, some of which are pomes, sweet orange, lemon, and fruits. Casimirolide Obacunoic acid, eta-lactone Obacunone Tricoccin S3 C26H30O7 454.5122 454.199153314 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione 751-03-1 CC12CCC3C4(C)C=CC(=O)OC(C)(C)C4CC(=O)C3(C)C11OC1C(=O)OC2C1=COC=C1 InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3 MAYJEFRPIKEYBL-UHFFFAOYSA-N belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Limonoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic heteropolycyclic compounds 1,4-dioxepanes Delta valerolactones Dialkyl ethers Dicarboxylic acids and derivatives Enoate esters Epoxides Furans Heteroaromatic compounds Hydrocarbon derivatives Ketones Naphthalenes Naphthopyrans Organic oxides Oxacyclic compounds Oxanes Pyrans 1,4-dioxepane Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Dialkyl ether Dicarboxylic acid or derivatives Dioxepane Enoate ester Ether Furan Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Limonoid skeleton Naphthalene Naphthopyran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Pyran logp 3.76 ALOGPS logs -4.28 ALOGPS solubility 2.37e-02 g/l ALOGPS melting_point Mp 229-230° logp 3.88 ChemAxon pka_strongest_acidic 17.92 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione ChemAxon average_mass 454.5122 ChemAxon mono_mass 454.199153314 ChemAxon smiles CC12CCC3C4(C)C=CC(=O)OC(C)(C)C4CC(=O)C3(C)C11OC1C(=O)OC2C1=COC=C1 ChemAxon formula C26H30O7 ChemAxon inchi InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3 ChemAxon inchikey MAYJEFRPIKEYBL-UHFFFAOYSA-N ChemAxon polar_surface_area 95.34 ChemAxon refractivity 116.19 ChemAxon polarizability 47.09 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22119 Specdb::CMs 154374 Specdb::MsMs 51009 Specdb::MsMs 51010 Specdb::MsMs 51011 Specdb::MsMs 140457 Specdb::MsMs 140458 Specdb::MsMs 140459 Specdb::MsMs 2727185 Specdb::MsMs 2727186 Specdb::MsMs 2727187 Specdb::MsMs 2978231 Specdb::MsMs 2978232 Specdb::MsMs 2978233 HMDB35858 #<Reference:0x000055ce2d03cb58> Fruits Unknown generic Lemon Type 1 specific Citrus limon 2708 Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 Pomes Unknown generic Sour orange Type 1 Citrus × aurantium Sweet orange Type 1 specific Citrus sinensis 2711 Anti cataleptic 167 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Anti feedant 275 Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.