1.0 2010-04-08 22:11:57 UTC 2019-11-26 03:11:57 UTC FDB015623 3-Dehydronobilin Isolated from Anthemis nobilis (Roman chamomile). 3-Dehydronobilin is found in roman camomile and herbs and spices. 3-Dehydronobilin C20H24O5 344.4016 344.162373878 6,10-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate 6,10-dimethyl-3-methylidene-2,9-dioxo-3aH,4H,5H,8H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate 63529-14-6 C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+ FKDIIXZIKCNXAT-QLDBJWRKSA-N belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Germacranolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Gamma butyrolactones Germacrane sesquiterpenoids Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Germacrane sesquiterpenoid Germacranolide Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tetrahydrofuran logp 3.19 ALOGPS logs -4.17 ALOGPS solubility 2.31e-02 g/l ALOGPS melting_point Mp 205° logp 4.02 ChemAxon pka_strongest_acidic 6.17 ChemAxon pka_strongest_basic -5.8 ChemAxon iupac 6,10-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 344.4016 ChemAxon mono_mass 344.162373878 ChemAxon smiles C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12 ChemAxon formula C20H24O5 ChemAxon inchi InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+ ChemAxon inchikey FKDIIXZIKCNXAT-QLDBJWRKSA-N ChemAxon polar_surface_area 69.67 ChemAxon refractivity 96.04 ChemAxon polarizability 35.76 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9508 Specdb::CMs 152684 Specdb::MsMs 108045 Specdb::MsMs 108046 Specdb::MsMs 108047 Specdb::MsMs 175173 Specdb::MsMs 175174 Specdb::MsMs 175175 Specdb::MsMs 2824879 Specdb::MsMs 2824880 Specdb::MsMs 2824881 Specdb::MsMs 2854240 Specdb::MsMs 2854241 Specdb::MsMs 2854242 HMDB36691 #<Reference:0x000056127350e8b8> Herbs and Spices Unknown generic Roman camomile Type 1 specific Chamaemelum nobile 99037 antitumor 672 A substance that inhibits or prevents the proliferation of neoplasms.