1.0 2010-04-08 22:09:45 UTC 2019-11-26 03:05:11 UTC FDB011653 Aquifoliunine EIII Alkaloid from Maytenus aquifolium (tea). Aquifoliunine EIII is found in tea. Aquifoliunine E-III Aquifoliunine EIII C36H45NO17 763.739 763.268749019 [18,19,21,24-tetrakis(acetyloxy)-22,25-dihydroxy-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 [18,19,21,24-tetrakis(acetyloxy)-22,25-dihydroxy-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 220751-20-2 CC1C(C)C(=O)OC2C(OC(C)=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/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3 NLOQRURWORDOGK-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 Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxepanes 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 Hydrocarbon derivative Lactone Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxepane Pyridine Pyridine carboxylic acid Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol Tetrahydrofuran logp 1.74 ALOGPS logs -3.32 ALOGPS solubility 3.62e-01 g/l ALOGPS logp -0.68 ChemAxon pka_strongest_acidic 12.69 ChemAxon pka_strongest_basic 2.61 ChemAxon iupac [18,19,21,24-tetrakis(acetyloxy)-22,25-dihydroxy-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 763.739 ChemAxon mono_mass 763.268749019 ChemAxon smiles CC1C(C)C(=O)OC2C(OC(C)=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 C36H45NO17 ChemAxon inchi InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3 ChemAxon inchikey NLOQRURWORDOGK-UHFFFAOYSA-N ChemAxon polar_surface_area 246.68 ChemAxon refractivity 173.65 ChemAxon polarizability 73.67 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 11 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 65642 Specdb::CMs 781977 Specdb::CMs 781978 Specdb::CMs 781979 Specdb::CMs 781980 Specdb::NmrOneD 120878 Specdb::NmrOneD 120879 Specdb::NmrOneD 120880 Specdb::NmrOneD 120881 Specdb::NmrOneD 120882 Specdb::NmrOneD 120883 Specdb::NmrOneD 120884 Specdb::NmrOneD 120885 Specdb::NmrOneD 120886 Specdb::NmrOneD 120887 Specdb::NmrOneD 120888 Specdb::NmrOneD 120889 Specdb::NmrOneD 120890 Specdb::NmrOneD 120891 Specdb::NmrOneD 120892 Specdb::NmrOneD 120893 Specdb::NmrOneD 120894 Specdb::NmrOneD 120895 Specdb::NmrOneD 120896 Specdb::NmrOneD 120897 Specdb::MsMs 64656 Specdb::MsMs 64657 Specdb::MsMs 64658 Specdb::MsMs 121884 Specdb::MsMs 121885 Specdb::MsMs 121886 Specdb::MsMs 2679292 Specdb::MsMs 2679293 Specdb::MsMs 2679294 Specdb::MsMs 3026103 Specdb::MsMs 3026104 Specdb::MsMs 3026105 HMDB33578 #<Reference:0x000055ce322a19c0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442