1.0 2010-04-08 22:15:04 UTC 2019-11-26 03:19:01 UTC FDB020497 Lyciumin D Isolated from Lycium chinense (Chinese boxthorn). Lyciumin D is found in tea, coffee and coffee products, and herbs and spices. C45H57N9O11 899.9878 899.417753711 (5S,11R,14R)-11-(butan-2-yl)-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}-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,11R,14R)-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}-5-isopropyl-11-(sec-butyl)-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 150415-40-0 CCC(C)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=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](NC1=O)C(O)=O)C1=C2C=CC=C1)C(C)C InChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)/t24?,29-,30-,31+,33-,36-,37+,38?/m0/s1 HAUPTKIUBJOOOL-SNDWKQQDSA-N belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. C19-gibberellin 6-carboxylic acids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Diterpene lactones Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Tetrahydrofurans 20-norgibberellane-6-carboxylic acid Alcohol Aliphatic heteropolycyclic compound Caprolactone Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Diterpene lactone Gamma butyrolactone Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Secondary alcohol Tetrahydrofuran logp 1.98 ALOGPS logs -3.74 ALOGPS solubility 1.64e-01 g/l ALOGPS logp 6.01 ChemAxon pka_strongest_acidic 2.36 ChemAxon iupac (5S,11R,14R)-11-(butan-2-yl)-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}-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 899.9878 ChemAxon mono_mass 899.417753711 ChemAxon smiles CCC(C)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=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](NC1=O)C(O)=O)C1=C2C=CC=C1)C(C)C ChemAxon formula C45H57N9O11 ChemAxon inchi InChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)/t24?,29-,30-,31+,33-,36-,37+,38?/m0/s1 ChemAxon inchikey HAUPTKIUBJOOOL-SNDWKQQDSA-N ChemAxon polar_surface_area 310.9 ChemAxon refractivity 234.25 ChemAxon polarizability 92.81 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB40695 #<Reference:0x000055ce31fb2250> 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