1.02010-04-08 22:11:21 UTC2020-09-17 15:33:45 UTCFDB014577beta-ElemeneBeta-Elemene belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Sesquiterpenes are terpenes that contain 15 carbon atoms and are comprised of three isoprene units. The biosynthesis of sesquiterpenes is known to occur mainly through the mevalonic acid pathway (MVA), in the cytosol. However, recent studies have found evidence of pathway crosstalk with the methyl-eritritol-phosphate (MEP) pathway in the plastid (PMID: 19932496, 17710406). Farnesyl diphosphate (FPP) is a key intermediate in the biosynthesis of cyclic sesquiterpenes. FPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Elemenes are a group of closely related natural chemical compounds found in a variety of plants, with Beta-Elemene being one of the 4 isomers of Elemene.(±)-beta-Elemene1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane2,4-Diisopropenyl-1-methyl-1-vinylcyclohexaneb-Elemenebeta-ElemeneCyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-rel-C15H24204.3511204.187800768(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexaneβ-elemene515-13-9CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=CInChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1OPFTUNCRGUEPRZ-QLFBSQMISA-N belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively.Elemane sesquiterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsSesquiterpenoidsAliphatic homomonocyclic compoundsBranched unsaturated hydrocarbonsCyclic olefinsUnsaturated aliphatic hydrocarbonsAliphatic homomonocyclic compoundBranched unsaturated hydrocarbonCyclic olefinElemane sesquiterpenoidHydrocarbonOlefinUnsaturated aliphatic hydrocarbonUnsaturated hydrocarbonbeta-elemenelogp5.40logs-4.71solubility3.98e-03 g/llogp4.74iupac(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexaneaverage_mass204.3511mono_mass204.187800768smilesCC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=CformulaC15H24inchiInChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1inchikeyOPFTUNCRGUEPRZ-QLFBSQMISA-Npolar_surface_area0refractivity68.23polarizability25.97rotatable_bond_count3acceptor_count0donor_count0physiological_charge0formal_charge0Specdb::CMs27355Specdb::CMs29745Specdb::CMs37080Specdb::CMs102474Specdb::CMs102475Specdb::CMs103772Specdb::CMs131012Specdb::CMs138746Specdb::MsMs88260Specdb::MsMs88261Specdb::MsMs88262Specdb::MsMs150954Specdb::MsMs150955Specdb::MsMs150956Specdb::MsMs2434189Specdb::MsMs2434190Specdb::MsMs2434191Specdb::MsMs2503979Specdb::MsMs2503980Specdb::MsMs2503981AllspiceType 1specificPimenta dioica375272AniseType 1specificPimpinella anisum271192BurdockType 1specificArctium lappa4217CarawayType 1specificCarum carvi48032CarrotType 1specificDaucus carota ssp. sativus79200Ceylon cinnamonType 1specificCinnamomum verum128608Common oreganoType 1specificOriganum vulgare393521.81.81.8mg/100 gCuminType 1specificCuminum cyminum524623.03.03.0mg/100 gDillType 1specificAnethum graveolens409224.454.454.45mg/100 gGingerType 1specificZingiber officinale9432825.125.125.1mg/100 gHyssopType 1specificHyssopus officinalis39324LemonType 1specificCitrus limon2708Lemon balmType 1specificMelissa officinalis393381.81.81.8mg/100 gLimeType 1specificCitrus aurantiifolia159033LovageType 1specificLevisticum officinale480426.856.856.85mg/100 gMandarin orange (Clementine, Tangerine)Type 1specificCitrus reticulata855714.054.054.05mg/100 gMenthaType 1specificMentha21819Orange mintType 1specificMentha aquatica1909024.154.154.15mg/100 gParsleyType 1specificPetroselinum crispum40430.540.540.54mg/100 gPepper (Spice)Type 1specificPiper nigrum13216PotatoType 1specificSolanum tuberosum4113RosemaryType 1specificRosmarinus officinalis3936710.1510.1510.15mg/100 gSpearmintType 1specificMentha spicata2971913.7513.7513.75mg/100 gStar aniseType 1specificIllicium verum12477832.5532.5532.55mg/100 gSweet basilType 1specificOcimum basilicum393501.21.21.2mg/100 gSweet bayType 1specificLaurus nobilis85223Sweet orangeType 1specificCitrus sinensis27110.50.50.5mg/100 gTamarindType 1specificTamarindus indica58860Wild carrotType 1specificDaucus carota4039Wild celeryType 1specificApium graveolens404543.843.843.8mg/100 gfreshherbherbalwaxwaxyanti cancer159A substance that inhibits or prevents the proliferation of neoplasms.anti gliomic300anti proliferant547antitumor672A substance that inhibits or prevents the proliferation of neoplasms.apoptotic704