1.02010-04-08 22:15:02 UTC2019-11-26 03:18:56 UTCFDB0204433-trans-Caffeoyltormentic acidConstituent of Eriobotrya japonica (loquat). 3-trans-Caffeoyltormentic acid is found in loquat and fruits.3-trans-Caffeoyltormentic acidC39H54O8650.8413650.38186870410-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid144604-16-0CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=OInChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+MFPIVTNHMCQSEM-UKTHLTGXSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.TriterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsTriterpenoidsAromatic homopolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsCarbonyl compoundsCarboxylic acidsCatecholsCinnamic acid estersCoumaric acids and derivativesCyclic alcohols and derivativesDicarboxylic acids and derivativesEnoate estersFatty acid estersHydrocarbon derivativesOrganic oxidesSecondary alcoholsStyrenesTertiary alcohols1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAlcoholAlpha,beta-unsaturated carboxylic esterAromatic homopolycyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCatecholCinnamic acid esterCinnamic acid or derivativesCoumaric acid or derivativesCyclic alcoholDicarboxylic acid or derivativesEnoate esterFatty acid esterFatty acylHydrocarbon derivativeHydroxycinnamic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolSecondary alcoholStyreneTertiary alcoholTriterpenoidlogp5.95logs-5.54solubility1.89e-03 g/llogp6.7pka_strongest_acidic4.64pka_strongest_basic-3iupac10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidaverage_mass650.8413mono_mass650.381868704smilesCC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=OformulaC39H54O8inchiInChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+inchikeyMFPIVTNHMCQSEM-UKTHLTGXSA-Npolar_surface_area144.52refractivity180.19polarizability72.95rotatable_bond_count5acceptor_count7donor_count5physiological_charge-1formal_charge0Specdb::CMs15440Specdb::CMs644493Specdb::CMs644494Specdb::CMs644495Specdb::CMs644496Specdb::CMs644497Specdb::CMs644498Specdb::CMs644499Specdb::CMs644500Specdb::CMs644501Specdb::CMs644502Specdb::CMs644503Specdb::CMs644504Specdb::CMs644505Specdb::CMs644506Specdb::CMs644507Specdb::CMs644508Specdb::CMs644509Specdb::CMs644510Specdb::CMs644511Specdb::CMs644512Specdb::CMs644513Specdb::CMs644514Specdb::CMs644515Specdb::CMs644516Specdb::MsMs300214Specdb::MsMs300215Specdb::MsMs300216Specdb::MsMs342424Specdb::MsMs342425Specdb::MsMs342426Specdb::MsMs3050342Specdb::MsMs3050343Specdb::MsMs3050344Specdb::MsMs3120001Specdb::MsMs3120002Specdb::MsMs3120003HMDB40650#<Reference:0x0000555675abc6f8>FruitsUnknowngenericLoquatType 1specificEriobotrya japonica32224anti viral689A substance that destroys or inhibits replication of viruses.pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.