1.0 2010-04-08 22:09:19 UTC 2025-11-18 23:22:26 UTC FDB010837 Aquifoliunine EII Alkaloid from the root bark of Maytenus aquifolium (tea). Aquifoliunine EII is found in tea. Aquifoliunine EII C34H43NO16 721.7023 721.258184333 [19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate [19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3 SHDBRMQJPSDFRT-UHFFFAOYSA-N belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Alkaloids and derivatives Organic compounds Alkaloids and derivatives Aromatic heteropolycyclic compounds Agarofurans Azacyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Heteroaromatic compounds Hexacarboxylic acids and derivatives Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxepanes Polyols Pyridinecarboxylic acids Secondary alcohols Terpene lactones Tertiary alcohols Tetrahydrofurans Agarofuran Alcohol Aromatic heteropolycyclic compound Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Evoninate alkaloid Heteroaromatic compound Hexacarboxylic acid or derivatives Hydrocarbon derivative Lactone Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxepane Polyol Pyridine Pyridine carboxylic acid Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol Tetrahydrofuran logp 1.34 ALOGPS logs -3.05 ALOGPS solubility 6.47e-01 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 12.53 ChemAxon pka_strongest_basic 2.61 ChemAxon iupac [19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate ChemAxon average_mass 721.7023 ChemAxon mono_mass 721.258184333 ChemAxon smiles CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O ChemAxon formula C34H43NO16 ChemAxon inchi InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3 ChemAxon inchikey SHDBRMQJPSDFRT-UHFFFAOYSA-N ChemAxon polar_surface_area 240.61 ChemAxon refractivity 164.49 ChemAxon polarizability 70.2 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 60446 Specdb::CMs 760346 Specdb::CMs 760347 Specdb::CMs 760348 Specdb::CMs 760349 Specdb::CMs 760350 Specdb::CMs 760351 Specdb::CMs 760352 Specdb::CMs 760353 Specdb::CMs 760354 Specdb::NmrOneD 116298 Specdb::NmrOneD 116299 Specdb::NmrOneD 116300 Specdb::NmrOneD 116301 Specdb::NmrOneD 116302 Specdb::NmrOneD 116303 Specdb::NmrOneD 116304 Specdb::NmrOneD 116305 Specdb::NmrOneD 116306 Specdb::NmrOneD 116307 Specdb::NmrOneD 116308 Specdb::NmrOneD 116309 Specdb::NmrOneD 116310 Specdb::NmrOneD 116311 Specdb::NmrOneD 116312 Specdb::NmrOneD 116313 Specdb::NmrOneD 116314 Specdb::NmrOneD 116315 Specdb::NmrOneD 116316 Specdb::NmrOneD 116317 Specdb::MsMs 54468 Specdb::MsMs 54469 Specdb::MsMs 54470 Specdb::MsMs 159171 Specdb::MsMs 159172 Specdb::MsMs 159173 Specdb::MsMs 2260381 Specdb::MsMs 2260382 Specdb::MsMs 2260383 Specdb::MsMs 3077808 Specdb::MsMs 3077809 Specdb::MsMs 3077810 HMDB32859 #<Reference:0x000055ce330a0238> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442