1.0 2010-04-08 22:09:19 UTC 2025-11-18 23:22:26 UTC FDB010836 Aquifoliunine EI Alkaloid from the root bark of Maytenus aquifolium (tea). Aquifoliunine EI is found in tea. Aquifoliunine EI C43H49NO18 867.8451 867.294963769 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-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-22-yl benzoate 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-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-22-yl benzoate CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 KEGLSEMSUHHFTM-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 Benzoic acid esters Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Heteroaromatic compounds Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxepanes Pyridinecarboxylic acids Terpene lactones Tertiary alcohols Tetrahydrofurans Agarofuran Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Evoninate alkaloid Heteroaromatic compound Hydrocarbon derivative Lactone Monocyclic benzene moiety Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxepane Pyridine Pyridine carboxylic acid Sesquiterpenoid Terpene lactone Tertiary alcohol Tetrahydrofuran logp 2.75 ALOGPS logs -3.89 ALOGPS solubility 1.13e-01 g/l ALOGPS logp 1.81 ChemAxon pka_strongest_acidic 12.74 ChemAxon pka_strongest_basic 2.61 ChemAxon iupac 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-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-22-yl benzoate ChemAxon average_mass 867.8451 ChemAxon mono_mass 867.294963769 ChemAxon smiles CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O ChemAxon formula C43H49NO18 ChemAxon inchi InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 ChemAxon inchikey KEGLSEMSUHHFTM-UHFFFAOYSA-N ChemAxon polar_surface_area 252.75 ChemAxon refractivity 203.47 ChemAxon polarizability 85.48 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 11 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 64599 Specdb::MsMs 64600 Specdb::MsMs 64601 Specdb::MsMs 121806 Specdb::MsMs 121807 Specdb::MsMs 121808 Specdb::MsMs 2754667 Specdb::MsMs 2754668 Specdb::MsMs 2754669 Specdb::MsMs 2951595 Specdb::MsMs 2951596 Specdb::MsMs 2951597 HMDB32858 #<Reference:0x000055ce31c06de0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442