Component ID |
TCMH1090 |
Latin Name |
Brassica juncea |
English Name |
India mustard seed |
Chinese Pinyin Name |
Jie Zi |
中文名 |
芥子 |
TCM Properties |
|
TCM Meridians |
|
Therapeutic Class English |
For desolving phlegm, stopping cougth, and soothing breathing |
Therapeutic Class Chinese |
化痰止咳平喘 |
Functions |
relieve dyspnea and cough by eliminating cold-phlegm, reduce modulation, and relieve pain by removing the obstruction of collateral |
Toxicity |
NA |
Geo-authentic habitats (道地产区) |
NA |
Reference |
Chinese Classical Prescriptions |
Barcode ID |
ITSAJ4546-14 |
Barcode Source |
BOLDSYSTEMS |
Prescription ID | Prescription English Name | Prescription Chinese Name |
---|---|---|
TCMFx2990 | Bai Hua She Ointment | 白花蛇膏 |
TCMF3327 | Diao Jin Yao | 吊筋药 |
TCMFx3341 | Die Da Bang Yao Wine | 跌打榜药酒 |
TCMFx3308 | Feng Qie Ping Chuan Ointment | 风茄平喘膏 |
TCMFx3670 | Fu Fang Li Ointment | 复方梨膏 |
TCMF4004 | Ge Jie Yang Fei Pills | 蛤蚧养肺丸 |
TCMF3561 | Gu Zeng Sheng Zhen Tong Ointment | 骨增生镇痛膏 |
TCMFx3678 | Guan Jie Jie Tong Ointment | 关节解痛膏 |
TCMFx6987 | Jian Fei Pills | 健肺丸 |
TCMFx4460 | Jiang Qi Ding Chuan Pills | 降气定喘丸 |
TCMF4589 | Jiang Zhuo Jian Mei Tea | 降浊健美茶 |
TCMFx4175 | Jin Yi Zhi Bao Ding | 金衣至宝锭 |
TCMF4231 | Ke Chuan Ointment | 咳喘膏 |
TCMF4783 | Lao Fan Zhi Wan Ying Shen Qu | 老范志万应神曲 |
TCMF4860 | Li Qi Ding Chuan Pills | 理气定喘丸 |
TCMF4829 | Lu Si Ka Pills | 鹭鸶咯丸 |
TCMFx4933 | Qi Guan Yan Xiang Jiao Ointment | 气管炎橡胶膏 |
TCMF5333 | Qing Jin Ning Fei Pills | 清金宁肺丸 |
TCMF5297 | Quan Zhou Bai Cao Qu | 泉州百草曲 |
TCMFx5728 | Shang Shi Jie Tong Ointment | 伤湿解痛膏 |
TCMFx5226 | She Xiang Shang Shi Jie Tong Ointment | 麝香伤湿解痛膏 |
TCMFx3551 | Shen Rong Gu Ben Huan Shao Pills | 参茸固本还少丸 |
TCMF5460 | Shu Le Re Yunji | 舒乐热熨剂 |
TCMF5291 | Tan Yin Pills | 痰饮丸 |
TCMF5998 | Xiao Chuan Ointment | 消喘膏 |
TCMF6053 | Xiao He Tablets | 消核片 |
TCMF6788 | Yang Pi Powder | 养脾散 |
TCMF6735 | Yang Xian Feng Dian Pills | 羊痫疯癫丸 |
TCMFx6250 | Zhen Jiang Gao Yao | 镇江膏药 |
TCMFx6255 | Zhen Jiang Xiang Jiao Ointment | 镇江橡胶膏 |
TCMF6074 | Zhi Pian Tong Granules | 治偏痛颗粒 |
Target ID | Gene Symbol | Target Name | Target Class | Uniprot ID |
---|---|---|---|---|
TCMT1 | EHMT2 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Transferase | Q96KQ7 |
TCMT100 | TTR | Transthyretin | Unclassified | P02766 |
TCMT101 | PTPN1 | Protein-tyrosine phosphatase 1B | Hydrolase | P18031 |
TCMT107 | GRIK2 | Glutamate receptor ionotropic kainate 2 | Ion channel | Q13002 |
TCMT108 | GRIA1 | Glutamate receptor ionotropic, AMPA 1 | Ion channel | P42261 |
TCMT109 | GRIA2 | Glutamate receptor ionotropic, AMPA 2 | Ion channel | P42262 |
TCMT11 | HIF1A | Hypoxia-inducible factor 1 alpha | Transcription factor | Q16665 |
TCMT110 | GRIA4 | Glutamate receptor ionotropic, AMPA 4 | Ion channel | P48058 |
TCMT111 | GRIK5 | Glutamate receptor ionotropic kainate 5 | Ion channel | Q16478 |
TCMT112 | ADORA3 | Adenosine A3 receptor | GPCR | P0DMS8 |
TCMT116 | OPRM1 | Mu opioid receptor | GPCR | P35372 |
TCMT125 | GBA | Beta-glucocerebrosidase | Hydrolase | P04062 |
TCMT126 | TERT | Telomerase reverse transcriptase | Transferase | O14746 |
TCMT13 | APEX1 | DNA-(apurinic or apyrimidinic site) lyase | Lyase | P27695 |
TCMT130 | ALOX5 | Arachidonate 5-lipoxygenase | Oxidoreductase | P09917 |
TCMT131 | ACHE | Acetylcholinesterase | Hydrolase | P22303 |
TCMT132 | BCHE | Butyrylcholinesterase | Hydrolase | P06276 |
TCMT133 | CA1 | Carbonic anhydrase I | Lyase | P00915 |
TCMT134 | CA2 | Carbonic anhydrase II | Lyase | P00918 |
TCMT135 | CA14 | Carbonic anhydrase XIV | Lyase | Q9ULX7 |
TCMT136 | CA12 | Carbonic anhydrase XII | Lyase | O43570 |
TCMT137 | CA9 | Carbonic anhydrase IX | Lyase | Q16790 |
TCMT138 | CA7 | Carbonic anhydrase VII | Lyase | P43166 |
TCMT139 | CA6 | Carbonic anhydrase VI | Lyase | P23280 |
TCMT140 | CA5B | Carbonic anhydrase VB | Lyase | Q9Y2D0 |
TCMT141 | CA5A | Carbonic anhydrase VA | Lyase | P35218 |
TCMT142 | CA4 | Carbonic anhydrase IV | Lyase | P22748 |
TCMT143 | CA3 | Carbonic anhydrase III | Lyase | P07451 |
TCMT150 | RORC | Nuclear receptor ROR-gamma | Nuclear receptor | P51449 |
TCMT151 | PRKCA | Protein kinase C alpha | Kinase | P17252 |
TCMT156 | CYP19A1 | Cytochrome P450 19A1 | Oxidoreductase | P11511 |
TCMT158 | EPHX2 | Epoxide hydratase | Lyase | P34913 |
TCMT159 | TYR | Tyrosinase | Oxidoreductase | P14679 |
TCMT161 | HCAR2 | Hydroxycarboxylic acid receptor 2 | GPCR | Q8TDS4 |
TCMT162 | UGT1A1 | UDP-glucuronosyltransferase 1-1 | Transferase | P22309 |
TCMT164 | PTGS1 | Cyclooxygenase-1 | Oxidoreductase | P23219 |
TCMT166 | AKR1C2 | Aldo-keto reductase family 1 member C2 | Oxidoreductase | P52895 |
TCMT167 | AKR1C3 | Aldo-keto-reductase family 1 member C3 | Oxidoreductase | P42330 |
TCMT168 | AKR1C4 | Aldo-keto reductase family 1 member C4 | Oxidoreductase | P17516 |
TCMT17 | POLB | DNA polymerase beta | Transferase | P06746 |
TCMT174 | HSD11B1 | 11-beta-hydroxysteroid dehydrogenase 1 | Oxidoreductase | P28845 |
TCMT18 | GAA | Lysosomal alpha-glucosidase | Hydrolase | P10253 |
TCMT186 | MAOB | Monoamine oxidase B | Oxidoreductase | P27338 |
TCMT187 | AR | Androgen Receptor | Nuclear receptor | P10275 |
TCMT189 | DUSP3 | Dual specificity protein phosphatase 3 | Hydrolase | P51452 |
TCMT195 | MAP2K1 | Dual specificity mitogen-activated protein kinase kinase 1 | Kinase | Q02750 |
TCMT2 | MAPT | Microtubule-associated protein tau | Unclassified | P10636 |
TCMT206 | CYP2A6 | Cytochrome P450 2A6 | Oxidoreductase | P11509 |
TCMT207 | BACE1 | Beta-secretase 1 | Protease | P56817 |
TCMT208 | MAOA | Monoamine oxidase A | Oxidoreductase | P21397 |
TCMT212 | SRC | Tyrosine-protein kinase SRC | Kinase | P12931 |
TCMT213 | SLC22A1 | Solute carrier family 22 member 1 | Transporter | O15245 |
TCMT215 | CYP1A1 | Cytochrome P450 1A1 | Oxidoreductase | P04798 |
TCMT217 | CYP2C8 | Cytochrome P450 2C8 | Oxidoreductase | P10632 |
TCMT219 | CYP1A2 | Cytochrome P450 1A2 | Oxidoreductase | P05177 |
TCMT220 | CYP2J2 | Cytochrome P450 2J2 | Oxidoreductase | P51589 |
TCMT223 | AKR1B1 | Aldose reductase | Oxidoreductase | P15121 |
TCMT225 | CA13 | Carbonic anhydrase XIII | Lyase | Q8N1Q1 |
TCMT239 | PIM1 | Serine/threonine-protein kinase PIM1 | Kinase | P11309 |
TCMT240 | AMY1A | Salivary alpha-amylase | Unclassified | P04745 |
TCMT248 | CXCL8 | Interleukin-8 | Unclassified | P10145 |
TCMT249 | CDK6 | Cyclin-dependent kinase 6 | Kinase | Q00534 |
TCMT257 | CYP1B1 | Cytochrome P450 1B1 | Oxidoreductase | Q16678 |
TCMT260 | FLT3 | Tyrosine-protein kinase receptor FLT3 | Kinase | P36888 |
TCMT261 | DAPK1 | Death-associated protein kinase 1 | Kinase | P53355 |
TCMT265 | GSK3B | Glycogen synthase kinase-3 beta | Kinase | P49841 |
TCMT268 | CYP2A13 | Cytochrome P450 2A13 | Oxidoreductase | Q16696 |
TCMT27 | DRD1 | Dopamine D1 receptor | GPCR | P21728 |
TCMT276 | SLCO2B1 | Solute carrier organic anion transporter family member 2B1 | Transporter | O94956 |
TCMT277 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | Transporter | Q9NPD5 |
TCMT278 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | Transporter | Q9Y6L6 |
TCMT280 | AKR1B10 | Aldo-keto reductase family 1 member B10 | Oxidoreductase | O60218 |
TCMT281 | DPP4 | Dipeptidyl peptidase IV | Unclassified | P27487 |
TCMT283 | PTPRS | Receptor-type tyrosine-protein phosphatase S | Hydrolase | Q13332 |
TCMT295 | MMP1 | Matrix metalloproteinase-1 | Hydrolase | P03956 |
TCMT3 | ALOX15 | Arachidonate 15-lipoxygenase | Oxidoreductase | P16050 |
TCMT30 | PTGS2 | Cyclooxygenase-2 | Oxidoreductase | P35354 |
TCMT306 | MMP2 | Matrix metalloproteinase-2 | Hydrolase | P08253 |
TCMT31 | CYP2C19 | Cytochrome P450 2C19 | Oxidoreductase | P33261 |
TCMT320 | MMP3 | Matrix metalloproteinase 3 | Hydrolase | P08254 |
TCMT321 | MMP9 | Matrix metalloproteinase 9 | Hydrolase | P14780 |
TCMT322 | MMP13 | Matrix metalloproteinase 13 | Hydrolase | P45452 |
TCMT327 | TRPV1 | Vanilloid receptor | Ion channel | Q8NER1 |
TCMT33 | CYP3A4 | Cytochrome P450 3A4 | Oxidoreductase | P08684 |
TCMT331 | PLG | Plasminogen | Unclassified | P00747 |
TCMT336 | IDO1 | Indoleamine 2,3-dioxygenase | Oxidoreductase | P14902 |
TCMT34 | CYP2D6 | Cytochrome P450 2D6 | Oxidoreductase | P10635 |
TCMT340 | GLRA1 | Glycine receptor subunit alpha-1 | Ion channel | P23415 |
TCMT36 | HTR1A | Serotonin 1a (5-HT1a) receptor | GPCR | P08908 |
TCMT369 | IGF1R | Insulin-like growth factor I receptor | Kinase | P08069 |
TCMT370 | KDR | Vascular endothelial growth factor receptor 2 | Kinase | P35968 |
TCMT374 | AURKB | Serine/threonine-protein kinase Aurora-B | Kinase | Q96GD4 |
TCMT388 | AXL | Tyrosine-protein kinase receptor UFO | Kinase | P30530 |
TCMT39 | PDE5A | Phosphodiesterase 5A | Hydrolase | O76074 |
TCMT401 | MET | Hepatocyte growth factor receptor | Kinase | P08581 |
TCMT402 | ALK | ALK tyrosine kinase receptor | Kinase | Q9UM73 |
TCMT41 | IDH1 | Isocitrate dehydrogenase [NADP] cytoplasmic | Oxidoreductase | O75874 |
TCMT42 | KMT2A | Histone-lysine N-methyltransferase MLL | Transferase | Q03164 |
TCMT422 | CAMK2B | CaM kinase II beta | Kinase | Q13554 |
TCMT423 | EGFR | Epidermal growth factor receptor erbB1 | Kinase | P00533 |
TCMT436 | NUAK1 | NUAK family SNF1-like kinase 1 | Kinase | O60285 |
TCMT44 | GLO1 | Glyoxalase I | Lyase | Q04760 |
TCMT441 | PTK2 | Focal adhesion kinase 1 | Kinase | Q05397 |
TCMT445 | NEK2 | Serine/threonine-protein kinase NEK2 | Kinase | P51955 |
TCMT45 | APP | Beta amyloid A4 protein | Unclassified | P05067 |
TCMT460 | MAPKAPK2 | MAP kinase-activated protein kinase 2 | Kinase | P49137 |
TCMT462 | NEK6 | Serine/threonine-protein kinase NEK6 | Kinase | Q9HC98 |
TCMT47 | BCL2 | Apoptosis regulator Bcl-2 | Ion channel | P10415 |
TCMT479 | AKT1 | Serine/threonine-protein kinase AKT | Kinase | P31749 |
TCMT484 | PLK1 | Serine/threonine-protein kinase PLK1 | Kinase | P53350 |
TCMT507 | MAPK14 | MAP kinase p38 alpha | Kinase | Q16539 |
TCMT508 | SYK | Tyrosine-protein kinase SYK | Kinase | P43405 |
TCMT558 | TOP2A | DNA topoisomerase II alpha | Isomerase | P11388 |
TCMT559 | ADRB2 | Beta-2 adrenergic receptor | GPCR | P07550 |
TCMT591 | ESRRA | Estrogen-related receptor alpha | Nuclear receptor | P11474 |
TCMT592 | XDH | Xanthine dehydrogenase | Oxidoreductase | P47989 |
TCMT6 | NFKB1 | Nuclear factor NF-kappa-B p105 subunit | Transcription factor | P19838 |
TCMT601 | F2 | Thrombin | Unclassified | P00734 |
TCMT629 | ABCC1 | Multidrug resistance-associated protein 1 | Transporter | P33527 |
TCMT63 | PPARA | Peroxisome proliferator-activated receptor alpha | Nuclear receptor | Q07869 |
TCMT64 | PPARD | Peroxisome proliferator-activated receptor delta | Nuclear receptor | Q03181 |
TCMT65 | HSD17B1 | Estradiol 17-beta-dehydrogenase 1 | Oxidoreductase | P14061 |
TCMT653 | GRM1 | Metabotropic glutamate receptor 1 | GPCR | Q13255 |
TCMT654 | GRM5 | Metabotropic glutamate receptor 5 | GPCR | P41594 |
TCMT655 | GRM2 | Metabotropic glutamate receptor 2 | GPCR | Q14416 |
TCMT656 | GRM3 | Metabotropic glutamate receptor 3 | GPCR | Q14832 |
TCMT657 | GRM4 | Metabotropic glutamate receptor 4 | GPCR | Q14833 |
TCMT66 | HSD17B2 | Estradiol 17-beta-dehydrogenase 2 | Oxidoreductase | P37059 |
TCMT660 | GRM8 | Metabotropic glutamate receptor 8 | GPCR | O00222 |
TCMT661 | FOLH1 | Glutamate carboxypeptidase II | Hydrolase | Q04609 |
TCMT664 | SLC1A1 | Excitatory amino acid transporter 3 | Transporter | P43005 |
TCMT67 | PPARG | Peroxisome proliferator-activated receptor gamma | Nuclear receptor | P37231 |
TCMT683 | MIF | Macrophage migration inhibitory factor | Isomerase | P14174 |
TCMT69 | THRB | Thyroid hormone receptor beta-1 | Nuclear receptor | P10828 |
TCMT734 | MMP12 | Matrix metalloproteinase 12 | Hydrolase | P39900 |
TCMT739 | GPR35 | G-protein coupled receptor 35 | GPCR | Q9HC97 |
TCMT740 | PIK3CG | PI3-kinase p110-gamma subunit | Transferase | P48736 |
TCMT747 | ABCG2 | ATP-binding cassette sub-family G member 2 | Transporter | Q9UNQ0 |
TCMT781 | CYP2E1 | Cytochrome P450 2E1 | Oxidoreductase | P05181 |
TCMT784 | AVPR2 | Vasopressin V2 receptor | GPCR | P30518 |
TCMT785 | CXCR1 | Interleukin-8 receptor A | GPCR | P25024 |
TCMT786 | CCR4 | C-C chemokine receptor type 4 | GPCR | P51679 |
TCMT791 | PKN1 | Protein kinase N1 | Kinase | Q16512 |
TCMT793 | PYGL | Liver glycogen phosphorylase | Transferase | P06737 |
TCMT8 | KDM4E | Lysine-specific demethylase 4D-like | Oxidoreductase | B2RXH2 |
TCMT80 | MAPK1 | MAP kinase ERK2 | Kinase | P28482 |
TCMT81 | ALOX12 | Arachidonate 12-lipoxygenase | Oxidoreductase | P18054 |
TCMT82 | ESR1 | Estrogen receptor alpha | Nuclear receptor | P03372 |
TCMT822 | FUT7 | Alpha-(1,3)-fucosyltransferase 7 | Transferase | Q11130 |
TCMT83 | CD38 | Lymphocyte differentiation antigen CD38 | Unclassified | P28907 |
TCMT87 | CYP2C9 | Cytochrome P450 2C9 | Oxidoreductase | P11712 |
TCMT95 | MPG | DNA-3-methyladenine glycosylase | Hydrolase | P29372 |
Target ID | Target Name |
---|---|
TCMT1090 | Human immunodeficiency virus type 1 integrase |
TCMT1092 | Fatty acid synthase |
TCMT1093 | Enoyl-acyl-carrier protein reductase |
TCMT1094 | 3-oxoacyl-acyl-carrier protein reductase |
TCMT1099 | Neuraminidase |
TCMT1108 | Integrase |
TCMT1109 | Reverse transcriptase |
TCMT1121 | Sialidase |
TCMT1136 | Neuraminidase |
TCMT1178 | Actinomyces viscosus |
TCMT1189 | Pseudomonas fluorescens |
TCMT1208 | Escherichia coli K12 |
TCMT1212 | Verticillium dahliae |
TCMT1218 | Staphylococcus aureus |
TCMT1222 | Plasmodium falciparum D6 |
TCMT1223 | Staphylococcus epidermidis |
TCMT1226 | Klebsiella pneumoniae |
TCMT1232 | Pseudomonas aeruginosa |
TCMT1246 | Escherichia coli |
TCMT1251 | Candida albicans |
TCMT1286 | Bacillus cereus |
TCMT1346 | Helicobacter pylori |
TCMT1349 | Helicobacter pylori SS1 |
TCMT1382 | Plasmodium falciparum (isolate K1 / Thailand) |
TCMT1408 | Colletotrichum gloeosporioides |
TCMT1412 | Salmonella typhimurium |
TCMT1438 | Plasmodium falciparum |
TCMT1442 | Leishmania donovani |
TCMT1443 | Leishmania amazonensis |
TCMT1454 | Bacillus subtilis |
TCMT1455 | Mycobacterium tuberculosis H37Rv |
TCMT1458 | Filobasidiella neoformans |
TCMT1462 | Streptococcus mutans |
TCMT1465 | Entamoeba histolytica |
Ingredient ID: TCMC996
Formula: C3H7NO2S
Ingredient ID: TCMC994
Formula: C4H7NO4
Ingredient ID: TCMC985
Formula: C3H7NO2
Ingredient ID: TCMC913
Formula: C15H14O6
Ingredient ID: TCMC904
Formula: C5H14NO
Ingredient ID: TCMC878
Formula: C15H14O6
Ingredient ID: TCMC847
Formula: C9H8O4
Ingredient ID: TCMC801
Formula: C29H50O
Ingredient ID: TCMC778
Formula: C8H7NS
Ingredient ID: TCMC734
Formula: C4H7NO4
Ingredient ID: TCMC721
Formula: C6H14N4O2
Ingredient ID: TCMC673
Formula: C29H50O2
Ingredient ID: TCMC662
Formula: C4H5NS
Ingredient ID: TCMC554
Formula: C6H9NS
Ingredient ID: TCMC5216
Formula: C11H19NO10S2
Ingredient ID: TCMC5170
Formula: C10H17NO9S2
Ingredient ID: TCMC501
Formula: C5H7NS
Ingredient ID: TCMC5006
Formula: C16H20N2O10S2
Ingredient ID: TCMC4989
Formula: C15H21NO9S2
Ingredient ID: TCMC497
Formula: C7H9NO
Ingredient ID: TCMC491
Formula: C24H34N4O5S
Ingredient ID: TCMC4284
Formula: C16H24NO5
Ingredient ID: TCMC4148
Formula: C5H9NS
Ingredient ID: TCMC3042
Formula: C5H9NS
Ingredient ID: TCMC3
Formula: C15H14O6
Ingredient ID: TCMC279
Formula: C5H9NS2
Ingredient ID: TCMC278
Formula: C5H9NS
Ingredient ID: TCMC2594
Formula: C6H13NO2
Ingredient ID: TCMC2526
Formula: C3H7NO2
Ingredient ID: TCMC2408
Formula: C5H11NO2
Ingredient ID: TCMC2370
Formula: C25H28O6
Ingredient ID: TCMC2353
Formula: C12H8S2
Ingredient ID: TCMC2232
Formula: C29H50O2
Ingredient ID: TCMC2219
Formula: C18H34O2
Ingredient ID: TCMC2200
Formula: C9H11NO3
Ingredient ID: TCMC2197
Formula: C11H12N2O2
Ingredient ID: TCMC2062
Formula: C3H7NO3
Ingredient ID: TCMC2040
Formula: C19H21NO4
Ingredient ID: TCMC1982
Formula: C15H10O7
Ingredient ID: TCMC1876
Formula: C7H5NS
Ingredient ID: TCMC1870
Formula: C9H9NS
Ingredient ID: TCMC182
Formula: C9H8O4
Ingredient ID: TCMC164
Formula: C3H7NO2S
Ingredient ID: TCMC1580
Formula: C2H3NS
Ingredient ID: TCMC157
Formula: C5H7N
Ingredient ID: TCMC1513
Formula: C5H9NO2
Ingredient ID: TCMC1512
Formula: C9H11NO2
Ingredient ID: TCMC1480
Formula: C5H9NO4
Ingredient ID: TCMC147
Formula: C3H7NO3
Ingredient ID: TCMC1459
Formula: C3H7NO2
Ingredient ID: TCMC1429
Formula: C15H10O6
Ingredient ID: TCMC1406
Formula: C4H7NS
Ingredient ID: TCMC1331
Formula: C6H9N3O2
Ingredient ID: TCMC1271
Formula: C2H5NO2
Ingredient ID: TCMC1202
Formula: C7H6O5
Ingredient ID: TCMC1197
Formula: C5H4O2
Ingredient ID: TCMC1091
Formula: C5H11NO2
Ingredient ID: TCMC1088
Formula: C11H12N2O2
Ingredient ID: TCMC1085
Formula: C5H9NO2
Ingredient ID: TCMC1075
Formula: C6H13NO2
Ingredient ID: TCMC1023
Formula: C5H9NO4
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
TCMC3 | C15H14O6 | (-)-Catechin | 290.08 | -2.494 | 2.45 | 0.406 | 1 | 5 | 110.38 | 6 | 3 | 21 | 0 |
TCMC147 | C3H7NO3 | (D)-Serine | 105.04 | -1.5955 | 1.35 | -3.956 | 4 | 3 | 83.55 | 5 | 0 | 7 | 0 |
TCMC157 | C5H7N | (E)-Pent-3-Enenitrile | 81.06 | 0.9768 | 1.9 | 1.2 | 1 | 0 | 23.79 | 2 | 0 | 6 | 0 |
TCMC164 | C3H7NO2S | (R)-Cysteine | 121.02 | -0.6242 | 1.35 | -2.575 | 3 | 2 | 102.12 | 5 | 0 | 7 | 0 |
TCMC182 | C9H8O4 | (Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid | 180.04 | -0.7993 | 2.01 | 1.141 | 2 | 3 | 77.76 | 5 | 1 | 13 | 0 |
TCMC278 | C5H9NS | 1-Isothiocyanato-2-Methylpropane | 115.05 | 0.6246 | 1.79 | 2.53 | 1 | 0 | 44.45 | 4 | 0 | 7 | 0 |
TCMC279 | C5H9NS2 | 1-Isothiocyanato-3-Methylsulfanylpropane | 147.02 | 0.4682 | 1.68 | 2.846 | 1 | 0 | 69.75 | 5 | 0 | 8 | 0 |
TCMC491 | C24H34N4O5S | 4-Ethyl-3-Methyl-N-[2-[4-[(4-Methylcyclohexyl)Carbamoylsulfamoyl]Phenyl]Ethyl]-5-Oxo-2H-Pyrrole-1-Carboxamide | 490.22 | 0.2885 | 3 | 4.487 | 9 | 3 | 140.04 | 14 | 3 | 34 | 0 |
TCMC497 | C7H9NO | 4-Hydroxybenzylamine | 123.07 | -1.1986 | 2.01 | 0.746 | 1 | 2 | 46.25 | 3 | 1 | 9 | 0 |
TCMC501 | C5H7NS | 4-Isothiocyanatobut-1-Ene | 113.03 | 0.4712 | 1.79 | 2.436 | 1 | 0 | 44.45 | 3 | 0 | 7 | 0 |
TCMC554 | C6H9NS | 5-Isothiocyanatopent-1-Ene | 127.05 | 0.7268 | 1.9 | 3.005 | 1 | 0 | 44.45 | 4 | 0 | 8 | 0 |
TCMC662 | C4H5NS | Allyl Isothiocyanate | 99.01 | 0.7592 | 1.68 | 1.721 | 1 | 0 | 44.45 | 2 | 0 | 6 | 0 |
TCMC673 | C29H50O2 | Alpha-Tochopherol | 430.38 | 3.2935 | 4.43 | 10.938 | 0 | 1 | 29.46 | 21 | 2 | 31 | 2 |
TCMC721 | C6H14N4O2 | Arginine | 174.11 | -2.1807 | 1.46 | -2.924 | 6 | 5 | 125.22 | 9 | 0 | 12 | 0 |
TCMC734 | C4H7NO4 | Aspartic Acid | 133.04 | -1.3518 | 1.35 | -3.707 | 5 | 3 | 100.62 | 6 | 0 | 9 | 0 |
TCMC778 | C8H7NS | Benzyl Isothiocyanate | 149.03 | 0.0517 | 2.12 | 4.36 | 1 | 0 | 44.45 | 2 | 1 | 10 | 0 |
TCMC801 | C29H50O | Beta-Sitosterol | 414.39 | 1.3 | 4.54 | 11.595 | 1 | 1 | 20.23 | 13 | 4 | 30 | 1 |
TCMC847 | C9H8O4 | Caffeic Acid | 180.04 | -0.7993 | 2.01 | 1.141 | 2 | 3 | 77.76 | 5 | 1 | 13 | 0 |
TCMC878 | C15H14O6 | Catechin | 290.08 | -2.494 | 2.45 | 0.406 | 1 | 5 | 110.38 | 6 | 3 | 21 | 0 |
TCMC904 | C5H14NO | Choline | 104.11 | -1.5741 | 1.79 | -0.837 | 1 | 1 | 20.23 | 6 | 0 | 7 | 0 |
TCMC913 | C15H14O6 | Cianidanol | 290.08 | -2.494 | 2.45 | 0.406 | 1 | 5 | 110.38 | 6 | 3 | 21 | 0 |
TCMC985 | C3H7NO2 | D-Alanine | 89.05 | -1.0955 | 1.46 | -2.824 | 3 | 2 | 63.32 | 4 | 0 | 6 | 0 |
TCMC994 | C4H7NO4 | D-Aspartate | 133.04 | -1.3518 | 1.35 | -3.707 | 5 | 3 | 100.62 | 6 | 0 | 9 | 0 |
TCMC996 | C3H7NO2S | D-Cysteine | 121.02 | -0.6242 | 1.35 | -2.575 | 3 | 2 | 102.12 | 5 | 0 | 7 | 0 |
TCMC1023 | C5H9NO4 | D-Glutamate | 147.05 | -1.6398 | 1.46 | -3.349 | 5 | 3 | 100.62 | 7 | 0 | 10 | 0 |
TCMC1075 | C6H13NO2 | D-Leucine | 131.09 | -0.3183 | 1.79 | -1.389 | 3 | 2 | 63.32 | 7 | 0 | 9 | 0 |
TCMC1085 | C5H9NO2 | D-Proline | 115.06 | -1.3817 | 1.68 | -0.185 | 3 | 2 | 49.33 | 2 | 1 | 8 | 0 |
TCMC1088 | C11H12N2O2 | D-Tryptophan | 204.09 | -1.5048 | 2.23 | -0.96 | 4 | 3 | 79.11 | 5 | 2 | 15 | 0 |
TCMC1091 | C5H11NO2 | D-Valine | 117.08 | -0.5739 | 1.68 | -2.169 | 3 | 2 | 63.32 | 6 | 0 | 8 | 0 |
TCMC1197 | C5H4O2 | Furfural | 96.02 | -0.3465 | 1.79 | 1.057 | 1 | 0 | 30.21 | 1 | 1 | 7 | 0 |
TCMC1202 | C7H6O5 | Gallic Acid | 170.02 | -1.6207 | 1.68 | 0.002 | 2 | 4 | 97.99 | 5 | 1 | 12 | 0 |
TCMC1271 | C2H5NO2 | Glycine | 75.03 | -1.1915 | 1.35 | -3.35 | 3 | 2 | 63.32 | 3 | 0 | 5 | 0 |
TCMC1331 | C6H9N3O2 | Histidine | 155.07 | -1.3116 | 1.57 | -3.134 | 5 | 3 | 92 | 5 | 1 | 11 | 0 |
TCMC1406 | C4H7NS | Isopropyl Isothiocyanate | 101.03 | 0.2044 | 1.68 | 2.401 | 1 | 0 | 44.45 | 3 | 0 | 6 | 0 |
TCMC1429 | C15H10O6 | Kaempferol | 286.05 | -2.3409 | 2.45 | 1.915 | 2 | 4 | 107.22 | 5 | 3 | 21 | 0 |
TCMC1459 | C3H7NO2 | L-Alanine | 89.05 | -1.0955 | 1.46 | -2.824 | 3 | 2 | 63.32 | 4 | 0 | 6 | 0 |
TCMC1480 | C5H9NO4 | L-Glutamate | 147.05 | -1.6398 | 1.46 | -3.349 | 5 | 3 | 100.62 | 7 | 0 | 10 | 0 |
TCMC1512 | C9H11NO2 | L-Phenylalanine | 165.08 | -1.0844 | 2.12 | 0.441 | 3 | 2 | 63.32 | 5 | 1 | 12 | 0 |
TCMC1513 | C5H9NO2 | L-Proline | 115.06 | -1.3817 | 1.68 | -0.185 | 3 | 2 | 49.33 | 2 | 1 | 8 | 0 |
TCMC1580 | C2H3NS | Methylisothiocyanate | 73 | 0.0303 | 1.46 | 1.618 | 1 | 0 | 44.45 | 1 | 0 | 4 | 0 |
TCMC1870 | C9H9NS | Phenethylisothiocyanate | 163.05 | 0.3073 | 2.23 | 5.14 | 1 | 0 | 44.45 | 3 | 1 | 11 | 1 |
TCMC1876 | C7H5NS | Phenylisothiocyanate | 135.01 | 0.2643 | 2.01 | 4.164 | 1 | 0 | 44.45 | 1 | 1 | 9 | 0 |
TCMC1982 | C15H10O7 | Quercetin | 302.04 | -2.8012 | 2.34 | 1.381 | 2 | 5 | 127.45 | 6 | 3 | 22 | 0 |
TCMC2040 | C19H21NO4 | Salutaridine | 327.15 | -0.6163 | 3 | 1.283 | 3 | 1 | 59 | 6 | 4 | 24 | 0 |
TCMC2062 | C3H7NO3 | Serine | 105.04 | -1.5955 | 1.35 | -3.956 | 4 | 3 | 83.55 | 5 | 0 | 7 | 0 |
TCMC2197 | C11H12N2O2 | Tryptophan | 204.09 | -1.5048 | 2.23 | -0.96 | 4 | 3 | 79.11 | 5 | 2 | 15 | 0 |
TCMC2200 | C9H11NO3 | Tyrosine | 181.07 | -1.5447 | 2.01 | -1.577 | 3 | 3 | 83.55 | 6 | 1 | 13 | 0 |
TCMC2219 | C18H34O2 | Vaccenic Acid | 282.26 | -2.3427 | 3.22 | 8.192 | 2 | 1 | 37.3 | 17 | 0 | 20 | 2 |
TCMC2232 | C29H50O2 | Vitamin E | 430.38 | 3.2935 | 4.43 | 10.938 | 0 | 1 | 29.46 | 21 | 2 | 31 | 2 |
TCMC2353 | C12H8S2 | 5'-(3-Buten-1-Ynyl)-2,2'-Bithiophene | 216.01 | 2.4791 | 2.56 | 4.628 | 0 | 0 | 56.48 | 1 | 2 | 14 | 0 |
TCMC2370 | C25H28O6 | 2(S)-5'-(1''',1'''-Dimethylallyl)-8-(3'',3''-Dimethylallyl)-2',4',5,7-Tetrahydroxyflavanone | 424.19 | 1.2244 | 3.55 | 3.204 | 1 | 4 | 107.22 | 13 | 3 | 31 | 0 |
TCMC2408 | C5H11NO2 | Valine | 117.08 | -0.5739 | 1.68 | -2.169 | 3 | 2 | 63.32 | 6 | 0 | 8 | 0 |
TCMC2526 | C3H7NO2 | Alanine | 89.05 | -1.0955 | 1.46 | -2.824 | 3 | 2 | 63.32 | 4 | 0 | 6 | 0 |
TCMC2594 | C6H13NO2 | Leucine | 131.09 | -0.3183 | 1.79 | -1.389 | 3 | 2 | 63.32 | 7 | 0 | 9 | 0 |
TCMC3042 | C5H9NS | Butyl Isothiocyanate | 115.0455703 | -0.473 | 1.79 | 2.802 | 1 | 0 | 44.45 | 3 | 0 | 7 | 0 |
TCMC4148 | C5H9NS | Sec-Butyl Isothiocyanate | 115.0455703 | -0.0836 | 1.79 | 2.759 | 1 | 0 | 44.45 | 2 | 0 | 7 | 0 |
TCMC4284 | C16H24NO5 | Sinapine Bisulfate | 310.1654479 | -1.4077 | 2.56 | 0.77 | 2 | 1 | 64.99 | 8 | 1 | 22 | 0 |
TCMC4989 | C15H21NO9S2 | Gluconasturtiin | 422.0579482 | -2.5175 | 1.79 | 1.244 | 8 | 4 | 202.62 | 8 | 2 | 27 | 0 |
TCMC5006 | C16H20N2O10S2 | 4-Hydroxy-3-Indolyl Methyl Glucosinolate | 463.0481118 | -3.4606 | 1.68 | -1.9 | 9 | 6 | 238.64 | 7 | 3 | 30 | 1 |
TCMC5170 | C10H17NO9S2 | Sinigrin | 358.0266481 | -1.8724 | 1.24 | -1.84 | 8 | 4 | 202.62 | 7 | 1 | 22 | 0 |
TCMC5216 | C11H19NO10S2 | Progoitrin | 388.0372128 | -2.3831 | 1.24 | -2.646 | 9 | 5 | 222.85 | 8 | 1 | 24 | 0 |