1.0 2010-04-08 22:14:54 UTC 2019-11-26 03:18:41 UTC FDB020257 cis-p-Coumaroylcorosolic acid Constituent of Leptospermum scoparium (red tea). cis-p-Coumaroylcorosolic acid is found in tea. 2alpha-Hydroxy-3beta-(4-hydroxy-Z-cinnamoyl)-12-ursen-28-oic acid 2alpha-Hydroxy-3beta-cis-p-coumaroyl-12-ursen-28-oic acid cis-p-Coumaroylcorosolic acid C39H54O6 618.8425 618.39203946 11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-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 acid 11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 402-45-9 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+ FEVUQLLYZLSRLB-XNTDXEJSSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Secondary alcohol Styrene Triterpenoid logp 7.28 ALOGPS logs -6.09 ALOGPS solubility 5.02e-04 g/l ALOGPS melting_point Mp 200-203° logp 8.24 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-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 acid ChemAxon average_mass 618.8425 ChemAxon mono_mass 618.39203946 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O ChemAxon formula C39H54O6 ChemAxon inchi InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+ ChemAxon inchikey FEVUQLLYZLSRLB-XNTDXEJSSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 176.61 ChemAxon polarizability 71.55 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 310120 Specdb::MsMs 310121 Specdb::MsMs 310122 Specdb::MsMs 354715 Specdb::MsMs 354716 Specdb::MsMs 354717 Specdb::MsMs 2296580 Specdb::MsMs 2296581 Specdb::MsMs 2296582 Specdb::MsMs 2642139 Specdb::MsMs 2642140 Specdb::MsMs 2642141 Specdb::CMs 19809 Specdb::CMs 542251 Specdb::CMs 542252 Specdb::CMs 542253 Specdb::CMs 542254 Specdb::CMs 542255 Specdb::CMs 542256 Specdb::CMs 542257 Specdb::CMs 542258 Specdb::CMs 542259 Specdb::CMs 542260 Specdb::CMs 542261 Specdb::CMs 542262 Specdb::CMs 542263 Specdb::CMs 792752 HMDB40495 #<Reference:0x000055ce3165db78> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442