1.0 2010-04-08 22:13:29 UTC 2025-11-19 02:08:24 UTC FDB018072 Lyciumin A Isolated from root bark of Lycium chinense (Chinese boxthorn) Lyciumin A C42H51N9O12 873.9074 873.365718141 11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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 125708-06-7 CC(C)C1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)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/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63) IPOLXDNCMOVXCP-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 1-hydroxy-2-unsubstituted benzenoids 3-alkylindoles Alpha amino acids and derivatives Amphetamines and derivatives Azacyclic compounds 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 Pyrroles Pyrroline carboxylic acids and derivatives Tertiary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid 3-alkylindole Alcohol Alpha-amino acid or derivatives Amphetamine 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 Monocyclic benzene moiety N-acylpyrrolidine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Pyrrole Pyrrolidine Pyrroline Pyrroline carboxylic acid or derivatives Tertiary carboxylic acid amide logp 0.41 ALOGPS logs -4.08 ALOGPS solubility 7.27e-02 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 3.62 ChemAxon pka_strongest_basic -6 ChemAxon iupac 11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-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 873.9074 ChemAxon mono_mass 873.365718141 ChemAxon smiles CC(C)C1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)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 C42H51N9O12 ChemAxon inchi InChI=1S/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63) ChemAxon inchikey IPOLXDNCMOVXCP-UHFFFAOYSA-N ChemAxon polar_surface_area 306.7 ChemAxon refractivity 218.55 ChemAxon polarizability 86.94 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 12 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11354 Specdb::MsMs 11355 Specdb::MsMs 11356 Specdb::MsMs 18026 Specdb::MsMs 18027 Specdb::MsMs 18028 Specdb::MsMs 452019 Specdb::MsMs 2834595 Specdb::MsMs 2834596 Specdb::MsMs 2834597 Specdb::MsMs 2870405 Specdb::MsMs 2870406 Specdb::MsMs 2870407 Specdb::NmrOneD 27902 Specdb::NmrOneD 27903 Specdb::NmrOneD 27904 Specdb::NmrOneD 27905 Specdb::NmrOneD 27906 Specdb::NmrOneD 27907 Specdb::NmrOneD 27908 Specdb::NmrOneD 27909 Specdb::NmrOneD 27910 Specdb::NmrOneD 27911 Specdb::NmrOneD 27912 Specdb::NmrOneD 27913 Specdb::NmrOneD 27914 Specdb::NmrOneD 27915 Specdb::NmrOneD 27916 Specdb::NmrOneD 27917 Specdb::NmrOneD 27918 Specdb::NmrOneD 27919 Specdb::NmrOneD 27920 Specdb::NmrOneD 27921 HMDB38672 #<Reference:0x000055ce305c75c0>