Component: Gentiana scabra 龙胆


Description of the Component

Component ID
TCMH1317
Latin Name
Gentiana scabra
English Name
Rough gentian
Chinese Pinyin Name
Long Dan
中文名
龙胆
TCM Properties
TCM Meridians
Therapeutic Class English
Therapeutic Class Chinese
Functions
Toxicity
NA
Geo-authentic habitats (道地产区)
Sichuan Province,Chongqing, Liaoning Province
Reference
Chinese Pharmacopoeia (2015)
Barcode ID
ITSAP4208-14
Barcode Source
BOLDSYSTEMS

TCM Prescriptions with the Component

Prescription ID Prescription English Name Prescription Chinese Name
TCMF477 Bai Dian Feng Capsule 白癜风胶囊
TCMF2988 Bai Dian Feng Capsules 白癜风胶囊
TCMF2995 Bai Dian Feng Pills 白癜风丸
TCMF3066 Bai Shi Pills 白蚀丸
TCMF475 Bai Shi Pills 白蚀丸
TCMF3588 Bi Dou Yan Oral Liquid 鼻窦炎口服液
TCMFx3621 Bi Yan Qing Du Granules 鼻咽清毒颗粒
TCMFx158 Bi Yan Qing Du Granules 鼻咽清毒颗粒
TCMFx3562 Chun Chi Qing Wei Pills 唇齿清胃丸
TCMF7330 Dang Gui Long Hui Wan Qu She Xiang 当归龙荟丸去麝香
TCMF3054 Dang Gui Lu Hui Tablets 当归龙荟片
TCMF3974 Er Long Pills 耳聋丸
TCMF467 Er Long Pills 耳聋丸
TCMF3966 Er Long Tong Qiao Pills 耳聋通窍丸
TCMFx3838 Er Mao Guan Yan Yao 鹅毛管眼药
TCMFx3709 Fu Fang Long Dan Ding 复方龙胆酊
TCMF785 Fu Fang Yi Gan Pills 复方益肝丸
TCMF3319 Fu Fang Yin Chen Syrup 复方茵陈蒿糖浆
TCMFx3937 Gao Xue Ya Su Jiang Pills 高血压速降丸
TCMF2681 Gentiana Longdancao Decoction to Drain the Liver 龙胆泻肝汤
TCMF4888 Hua Du Dan 化毒丹
TCMFx4956 Hua Zhuo Qing Shen Granules 化浊轻身颗粒
TCMF995 Huang Lian Yang Gan Pills 黄连羊肝丸
TCMF4085 Huang Lian Yang Gan Tablets 黄连羊肝片
TCMFx4657 Ji Kun Pills 济坤丸
TCMFx4543 Jiang Ya Pills 降压丸
TCMF7137 Jin Chan Zhi Yang Granules 金蝉止痒颗粒
TCMFx4827 Jin Dan Tablets 金胆片
TCMF251 Kai Guang Fu Ming Pills 开光复明丸
TCMF4804 Kai Guang Fu Ming Pills 开光复明丸
TCMF4512 Ku Dan Pills 苦胆丸
TCMF4506 Ku Dan Tablets 苦胆片
TCMF4244 Ling Long Gan Mao Capsules 灵龙感冒胶囊
TCMF7322 Long Dan Xie Gan Decoction 龙胆泻肝汤
TCMF4598 Long Dan Xie Gan Granules 龙胆泻肝颗粒
TCMF7036 Long Dan Xie Gan Oral Liquid 龙胆泻肝口服液
TCMF4614 Long Dan Xie Gan Pills 龙胆泻肝丸
TCMF4608 Long Dan Xie Gan Tablets 龙胆泻肝片
TCMF4643 Long Hui Pills 龙荟丸
TCMF409 Long Ze Xiong Dan Capsule 龙泽熊胆胶囊
TCMFx4213 Niu Huang Qing Nao Pills 牛黄清脑丸
TCMF4444 Pai Shi Li Dan Granules 排石利胆颗粒
TCMF1089 Qing Ge Pills 清膈丸
TCMF5231 Qing Ge Pills 清膈丸
TCMF6947 Qing Re Jie Du Capsules 清热解毒胶囊
TCMF76 Qing Re Jie Du Oral Liquid 清热解毒口服液
TCMF5548 Qing Re Jie Du Oral Liquid 清热解毒口服液
TCMF7053 Qing Re Jie Du Ruan Capsules 清热解毒软胶囊
TCMF5555 Qing Re Jie Du Tablets 清热解毒片
TCMF5563 Qing Re Jie Du Zhu She Oral Liquid 清热解毒注射液
TCMF1087 Qing Re Jie Du Tablet 清热解毒片
TCMF5321 Re Du Ping Granules 热毒平颗粒
TCMF2702 Relax the Channels and Invigorate the Blood Decoction 疏经活血汤
TCMF7339 San Zhong Kui Jian Decoction 散肿溃坚汤
TCMFx7297 Shang Zhong Xia Tong Yong Tong Feng Pills 上中下通用痛风丸
TCMF5335 Shu Gan Diao Qi Pills 舒肝调气丸
TCMF5285 Shu Gan Jian Wei Infusion 舒肝健胃冲剂
TCMF7291 Shu Jing Huo Xue Decoction 疏经活血汤
TCMF5898 Tong Qiao Er Long Pills 通窍耳聋丸
TCMF5712 Wei Li Tablets 胃力片
TCMFx5759 Wei Ning Powder 胃宁散
TCMFx5809 Wei Tong Ning Tablets 胃痛宁片
TCMF5750 Xi Jiao Hua Du Pills 犀角化毒丸
TCMF5707 Xi Ling Dan 西羚丹
TCMF5716 Xi Ling Tablets 西羚片
TCMF953 Xiao Cuo Pills 消痤丸
TCMF6006 Xiao Cuo Pills 消痤丸
TCMF5996 Xiao Er Jin Shi Tablets 小儿进食片
TCMF6089 Xiao Er Ke Ning Syrup 小儿咳宁糖浆
TCMF276 Xiao Er Qing Re Tablet 小儿清热片
TCMF6304 Xiao Er Qing Re Tablets 小儿清热片
TCMF6680 Xie Gan An Shen Pills 泻肝安神丸
TCMF680 Xie Gan An Shen Pills 泻肝安神丸
TCMF6732 Xie Qing Pills 泻青丸
TCMF6044 Xin Fang Bi Yan Capsules 辛芳鼻炎胶囊
TCMFx382 Xin Nao Jing Tablet 心脑静片
TCMFx6836 Xin Nao Jing Tablets 心脑静片
TCMF6277 Xiong Dan Pills 熊胆丸
TCMF6691 Yan Re Qing Capsules 炎热清胶囊
TCMFx7004 Yang Yin Kou Xiang Recipe 养阴口香合剂
TCMF733 Yin Dan Ping Gan Capsule 茵胆平肝胶囊
TCMF6818 Yin Dan Ping Gan Capsules 茵胆平肝胶囊
TCMF7024 Yuan He Zheng Wei Tablets 元和正胃片
TCMF6577 Yuan Ji Lin Gan He Tea 源吉林甘和茶
TCMFx6685 Yun Nan She Yao 云南蛇药
TCMFx6827 Zhan Jiang She Yao 湛江蛇药

Targeted Human Proteins by the Ingredient of Component

Target ID Gene Symbol Target Name Target Class Uniprot ID
TCMT1 EHMT2 Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Transferase Q96KQ7
TCMT11 HIF1A Hypoxia-inducible factor 1 alpha Transcription factor Q16665
TCMT112 ADORA3 Adenosine A3 receptor GPCR P0DMS8
TCMT125 GBA Beta-glucocerebrosidase Hydrolase P04062
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
TCMT162 UGT1A1 UDP-glucuronosyltransferase 1-1 Transferase P22309
TCMT164 PTGS1 Cyclooxygenase-1 Oxidoreductase P23219
TCMT17 POLB DNA polymerase beta Transferase P06746
TCMT174 HSD11B1 11-beta-hydroxysteroid dehydrogenase 1 Oxidoreductase P28845
TCMT18 GAA Lysosomal alpha-glucosidase Hydrolase P10253
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
TCMT207 BACE1 Beta-secretase 1 Protease P56817
TCMT212 SRC Tyrosine-protein kinase SRC Kinase P12931
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
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
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
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
TCMT33 CYP3A4 Cytochrome P450 3A4 Oxidoreductase P08684
TCMT331 PLG Plasminogen Unclassified P00747
TCMT34 CYP2D6 Cytochrome P450 2D6 Oxidoreductase P10635
TCMT354 AURKA Serine/threonine-protein kinase Aurora-A Kinase O14965
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
TCMT377 INSR Insulin receptor Kinase P06213
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
TCMT418 EPHB4 Ephrin type-B receptor 4 Kinase P54760
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
TCMT457 FLT4 Vascular endothelial growth factor receptor 3 Kinase P35916
TCMT460 MAPKAPK2 MAP kinase-activated protein kinase 2 Kinase P49137
TCMT462 NEK6 Serine/threonine-protein kinase NEK6 Kinase Q9HC98
TCMT479 AKT1 Serine/threonine-protein kinase AKT Kinase P31749
TCMT484 PLK1 Serine/threonine-protein kinase PLK1 Kinase P53350
TCMT502 TEK Tyrosine-protein kinase TIE-2 Kinase Q02763
TCMT507 MAPK14 MAP kinase p38 alpha Kinase Q16539
TCMT508 SYK Tyrosine-protein kinase SYK Kinase P43405
TCMT536 PDGFRB Platelet-derived growth factor receptor beta Kinase P09619
TCMT558 TOP2A DNA topoisomerase II alpha Isomerase P11388
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
TCMT61 MCL1 Induced myeloid leukemia cell differentiation protein Mcl-1 Unclassified Q07820
TCMT620 HSPA8 Heat shock cognate 71 kDa protein Unclassified P11142
TCMT626 BRAF Serine/threonine-protein kinase B-raf Kinase P15056
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
TCMT66 HSD17B2 Estradiol 17-beta-dehydrogenase 2 Oxidoreductase P37059
TCMT67 PPARG Peroxisome proliferator-activated receptor gamma Nuclear receptor P37231
TCMT69 THRB Thyroid hormone receptor beta-1 Nuclear receptor P10828
TCMT704 ERBB2 Receptor protein-tyrosine kinase erbB-2 Kinase P04626
TCMT721 HSPA1A Heat shock 70 kDa protein 1 Unclassified P0DMV8
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
TCMT751 DYRK1A Dual-specificity tyrosine-phosphorylation regulated kinase 1A Kinase Q13627
TCMT752 CSNK2A1 Casein kinase II alpha Kinase P68400
TCMT753 SMAD3 Mothers against decapentaplegic homolog 3 Unclassified P84022
TCMT754 GSTP1 Glutathione S-transferase Pi Transferase P09211
TCMT755 PLK4 Serine/threonine-protein kinase PLK4 Kinase O00444
TCMT756 MAP3K8 Mitogen-activated protein kinase kinase kinase 8 Kinase P41279
TCMT757 CARM1 Histone-arginine methyltransferase CARM1 Transferase Q86X55
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
TCMT83 CD38 Lymphocyte differentiation antigen CD38 Unclassified P28907
TCMT87 CYP2C9 Cytochrome P450 2C9 Oxidoreductase P11712
TCMT95 MPG DNA-3-methyladenine glycosylase Hydrolase P29372


Targeted Pathogenic Microbes by the Ingredient of Component

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
TCMT1190 Plasmodium falciparum (isolate FcB1 / Columbia)
TCMT1208 Escherichia coli K12
TCMT1212 Verticillium dahliae
TCMT1218 Staphylococcus aureus
TCMT1222 Plasmodium falciparum D6
TCMT1223 Staphylococcus epidermidis
TCMT1246 Escherichia coli
TCMT1248 Hepatitis C virus
TCMT1286 Bacillus cereus
TCMT1346 Helicobacter pylori
TCMT1349 Helicobacter pylori SS1
TCMT1382 Plasmodium falciparum (isolate K1 / Thailand)
TCMT1412 Salmonella typhimurium
TCMT1438 Plasmodium falciparum
TCMT1442 Leishmania donovani
TCMT1443 Leishmania amazonensis
TCMT1455 Mycobacterium tuberculosis H37Rv
TCMT1458 Filobasidiella neoformans
TCMT1462 Streptococcus mutans
TCMT1465 Entamoeba histolytica

Ingredient Structrues

Ingredient ID: TCMC7210
Formula: C35H42O20

Ingredient ID: TCMC7098
Formula: C16H26O9

Ingredient ID: TCMC6763
Formula: C35H42O21

Ingredient ID: TCMC6745
Formula: C29H30O14

Ingredient ID: TCMC6360
Formula: C24H28O13

Ingredient ID: TCMC5521
Formula: C22H30O14

Ingredient ID: TCMC5504
Formula: C22H30O14

Ingredient ID: TCMC3893
Formula: C16H22O10

Ingredient ID: TCMC3780
Formula: C10H9NO2

Ingredient ID: TCMC3590
Formula: C16H22O9

Ingredient ID: TCMC3562
Formula: C40H44O20

Ingredient ID: TCMC3414
Formula: C18H32O16

Ingredient ID: TCMC3410
Formula: C29H30O13

Ingredient ID: TCMC3305
Formula: C16H20O9

Ingredient ID: TCMC2661
Formula: C16H24O10

Ingredient ID: TCMC2269
Formula: C13H8O5

Ingredient ID: TCMC1982
Formula: C15H10O7

Ingredient ID: TCMC1429
Formula: C15H10O6

Ingredient ID: TCMC1102
Formula: C14H6O8

Properties

Ingredient ID Formulae Name MW AlogP MlogP XlogP # HBA # HBD PSA # Rotatable Bond # Ring # Heacy Atom Lipinski RO5 Violation
TCMC1102 C14H6O8 Ellagic Acid 302.01 -2.0234 2.12 -0.046 2 4 133.52 4 4 22 0
TCMC1429 C15H10O6 Kaempferol 286.05 -2.3409 2.45 1.915 2 4 107.22 5 3 21 0
TCMC1982 C15H10O7 Quercetin 302.04 -2.8012 2.34 1.381 2 5 127.45 6 3 22 0
TCMC2269 C13H8O5 1,3,7-Trihydroxyxanthone 244.04 -1.7988 2.34 0.614 1 3 86.99 3 3 18 0
TCMC2661 C16H24O10 Loganic Acid 376.14 -3.1798 2.12 -1.413 10 6 166.14 11 3 26 1
TCMC3305 C16H20O9 Gentiopicroside 356.1107322 -2.2256 2.23 -0.314 9 4 131.67 4 3 25 0
TCMC3410 C29H30O13 Amarogentin 586.168641 -3.8318 3.22 2.437 10 6 198.43 8 5 42 1
TCMC3414 C18H32O16 Gentianose 504.1690349 -6.0574 1.68 -4.814 16 11 268.68 8 3 34 2
TCMC3562 C40H44O20 Scabroside 844.2425938 -3.991 3.66 4.225 18 5 275.56 17 6 60 2
TCMC3590 C16H22O9 Sweroside 358.1263823 -2.8201 2.23 -0.256 9 4 131.67 4 3 25 0
TCMC3780 C10H9NO2 Gentianine 175.0633285 0.8836 2.23 1.476 3 0 39.19 1 2 13 0
TCMC3893 C16H22O10 Swertiamarin 374.1212969 -3.531 2.12 -1.203 10 5 151.9 4 3 26 0
TCMC5504 C22H30O14 6'-O-Β-D-Glucopyranosylgentiopicroside 518.1635556 -3.9725 2.34 -1.851 14 7 210.82 7 4 36 2
TCMC5521 C22H30O14 4'-O-Β-D-Glucopyranosylgentiopicroside 518.1635556 -3.9725 2.34 -2.28 14 7 210.82 7 4 36 2
TCMC6360 C24H28O13 Gentiopicroside Tetraacetate 524.152991 -0.7092 2.67 1.359 13 0 155.95 12 3 37 2
TCMC6745 C29H30O14 Amaroswerin 602.1635556 -4.5427 3.11 1.49 11 7 218.66 8 5 43 2
TCMC6763 C35H42O21 Rindoside 798.2218584 -4.692 3 0.532 19 6 295.79 16 5 56 3
TCMC7098 C16H26O9 1-O-Β-D-Glucopyranosylamplexin 362.1576824 -3.0612 2.23 -0.922 9 5 145.91 7 2 25 0
TCMC7210 C35H42O20 Trifloroside 782.2269437 -3.9811 3.11 1.479 18 5 275.56 16 5 55 2

Download Data

All data can be downloaded by:

   → Selecting data type in the below download table
   → Then click the download button.
Data Section
Select to Download
1. General Information of the Component  
2. TCM Prescriptions with the Component  
3. Putative Targets  
4. Activity & References for Filtering Putative Targets  
5. Ingredient Data & Chemical Structure Information (Properties, InChI, InChIkey, SMILES, etc.)