1.0 2010-04-08 22:12:00 UTC 2018-05-29 01:21:08 UTC FDB015708 Zederone Constituent of the rhizome of Curcuma zedoaria (zedoary) Zederone C15H18O3 246.3016 246.125594442 (8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one (8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one 7727-79-9 CC1=COC2=C1C(=O)C1OC1(C)CC\C=C(C)\C2 InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+ CVIVANCKIBYAOP-WEVVVXLNSA-N belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Germacrane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic heteropolycyclic compounds Aryl alkyl ketones Dialkyl ethers Epoxides Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Dialkyl ether Ether Furan Germacrane sesquiterpenoid Heteroaromatic compound Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane logp 2.70 ALOGPS logs -3.51 ALOGPS solubility 7.59e-02 g/l ALOGPS melting_point Mp 153.5-154° logp 2.85 ChemAxon pka_strongest_acidic 15.14 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (8E)-5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradeca-1(11),8,13-trien-2-one ChemAxon average_mass 246.3016 ChemAxon mono_mass 246.125594442 ChemAxon smiles CC1=COC2=C1C(=O)C1OC1(C)CC\C=C(C)\C2 ChemAxon formula C15H18O3 ChemAxon inchi InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+ ChemAxon inchikey CVIVANCKIBYAOP-WEVVVXLNSA-N ChemAxon polar_surface_area 42.74 ChemAxon refractivity 69.7 ChemAxon polarizability 26.36 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14932 Specdb::CMs 159110 Specdb::MsMs 74181 Specdb::MsMs 74182 Specdb::MsMs 74183 Specdb::MsMs 133491 Specdb::MsMs 133492 Specdb::MsMs 133493 Specdb::MsMs 2321752 Specdb::MsMs 2321753 Specdb::MsMs 2321754 Specdb::MsMs 2613367 Specdb::MsMs 2613368 Specdb::MsMs 2613369 HMDB36767 #<Reference:0x000055ce307eb590>