1.0 2010-04-08 22:13:29 UTC 2025-11-19 02:08:25 UTC FDB018073 Lyciumin B Isolated from Lycium chinense (Chinese boxthorn). Lyciumin B is found in tea, coffee and coffee products, and herbs and spices. C44H52N10O11 896.9441 896.381702556 11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid 11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid 125756-66-3 CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1 InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65) BWRVBFMWWHWLBW-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclic peptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 3-alkylindoles Alpha amino acids and derivatives Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Cyclic carboximidic acids Heteroaromatic compounds Hydrocarbon derivatives Lactims Monocarboxylic acids and derivatives N-acylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Pyrroline carboxylic acids and derivatives Substituted pyrroles Tertiary carboxylic acid amides 3-alkylindole Alcohol Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboximidic acid Carboximidic acid derivative Carboxylic acid Cyclic alpha peptide Cyclic carboximidic acid Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactim Monocarboxylic acid or derivatives N-acylpyrrolidine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Pyrrole Pyrrolidine Pyrroline Pyrroline carboxylic acid or derivatives Substituted pyrrole Tertiary carboxylic acid amide logp 0.99 ALOGPS logs -4.34 ALOGPS solubility 4.10e-02 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 3.62 ChemAxon iupac 11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid ChemAxon average_mass 896.9441 ChemAxon mono_mass 896.381702556 ChemAxon smiles CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1 ChemAxon formula C44H52N10O11 ChemAxon inchi InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65) ChemAxon inchikey BWRVBFMWWHWLBW-UHFFFAOYSA-N ChemAxon polar_surface_area 302.26 ChemAxon refractivity 227.66 ChemAxon polarizability 89.79 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 11 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 27922 Specdb::NmrOneD 27923 Specdb::NmrOneD 27924 Specdb::NmrOneD 27925 Specdb::NmrOneD 27926 Specdb::NmrOneD 27927 Specdb::NmrOneD 27928 Specdb::NmrOneD 27929 Specdb::NmrOneD 27930 Specdb::NmrOneD 27931 Specdb::NmrOneD 27932 Specdb::NmrOneD 27933 Specdb::NmrOneD 27934 Specdb::NmrOneD 27935 Specdb::NmrOneD 27936 Specdb::NmrOneD 27937 Specdb::NmrOneD 27938 Specdb::NmrOneD 27939 Specdb::NmrOneD 27940 Specdb::NmrOneD 27941 Specdb::MsMs 43200 Specdb::MsMs 43201 Specdb::MsMs 43202 Specdb::MsMs 123915 Specdb::MsMs 123916 Specdb::MsMs 123917 Specdb::MsMs 2341593 Specdb::MsMs 2341594 Specdb::MsMs 2341595 Specdb::MsMs 2594602 Specdb::MsMs 2594603 Specdb::MsMs 2594604 HMDB38673 #<Reference:0x000055ce3100cc10> Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442