1.0 2010-04-08 22:15:04 UTC 2019-11-26 03:19:01 UTC FDB020498 Lyciumin C Isolated from Lycium chinense (Chinese boxthorn). Lyciumin C is found in tea, coffee and coffee products, and herbs and spices. C49H57N9O12 964.03 963.412668333 (5S,8S,11R,14R)-8-benzyl-3,6,9,12-tetrahydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-11-(hydroxymethyl)-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0^{17,22}]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid (5S,8S,11R,14R)-8-benzyl-3,6,9,12-tetrahydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-11-(hydroxymethyl)-5-isopropyl-1,4,7,10,13-pentaazatricyclo[14.6.1.0^{17,22}]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid 150394-23-3 CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)N2C=C(C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC1=O)C(O)=O)C1=C2C=CC=C1 InChI=1S/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,14-17,24,26,32-36,38,40-41,59-60H,8,13,18-23,25H2,1-2H3,(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,62)(H,55,67)(H,56,63)(H,69,70)/t32-,33-,34-,35+,36+,38-,40-,41?/m0/s1 JJVYOOBAXDVVNT-PVSXJMBXSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides 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 acid amides Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Cyclic peptides Fatty amides Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams Monocarboxylic acids and derivatives N-acyl-alpha amino acids and derivatives N-acylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Phenylalanine and derivatives Primary alcohols Proline and derivatives Pyrroles Pyrrolidine-2-ones Pyrrolidinecarboxamides Secondary carboxylic acid amides Tertiary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid 2-pyrrolidone 3-alkylindole Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amphetamine or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cyclic alpha peptide Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Macrolactam Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acylpyrrolidine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary alcohol Proline or derivatives Pyrrole Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Pyrrolidone Secondary carboxylic acid amide Tertiary carboxylic acid amide Tyrosine or derivatives logp 2.04 ALOGPS logs -3.86 ALOGPS solubility 1.33e-01 g/l ALOGPS logp 5.85 ChemAxon pka_strongest_acidic 2.33 ChemAxon iupac (5S,8S,11R,14R)-8-benzyl-3,6,9,12-tetrahydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-11-(hydroxymethyl)-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0^{17,22}]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid ChemAxon average_mass 964.03 ChemAxon mono_mass 963.412668333 ChemAxon smiles CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)N2C=C(C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC1=O)C(O)=O)C1=C2C=CC=C1 ChemAxon formula C49H57N9O12 ChemAxon inchi InChI=1S/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,14-17,24,26,32-36,38,40-41,59-60H,8,13,18-23,25H2,1-2H3,(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,62)(H,55,67)(H,56,63)(H,69,70)/t32-,33-,34-,35+,36+,38-,40-,41?/m0/s1 ChemAxon inchikey JJVYOOBAXDVVNT-PVSXJMBXSA-N ChemAxon polar_surface_area 331.13 ChemAxon refractivity 251.31 ChemAxon polarizability 99.24 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB40696 #<Reference:0x000055ce33355e60> 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