Description of the Component
Component ID |
TCMH2622 |
Latin Name |
Strychnos nux-vomica |
English Name |
Nux vomica |
Chinese Pinyin Name |
Zhi Ma Qian Zi |
中文名 |
炙马钱子 |
TCM Properties |
Cold,Bitter |
TCM Meridians |
Spleen,Liver |
Therapeutic Class English |
Blood activation and stasis removal |
Therapeutic Class Chinese |
活血化淤 |
Functions |
promote the flow of qi and blood in the collaterals, relieve pain, and promote the subsidence of swelling |
Toxicity |
Extremely Toxic |
Geo-authentic habitats (道地产区) |
NA |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
PPBI045-16 |
Barcode Source |
BOLDSYSTEMS |
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 |
| TCMT164 | PTGS1 | Cyclooxygenase-1 | Oxidoreductase | P23219 |
| TCMT223 | AKR1B1 | Aldose reductase | Oxidoreductase | P15121 |
| TCMT280 | AKR1B10 | Aldo-keto reductase family 1 member B10 | Oxidoreductase | O60218 |
| TCMT281 | DPP4 | Dipeptidyl peptidase IV | Unclassified | P27487 |
| TCMT30 | PTGS2 | Cyclooxygenase-2 | Oxidoreductase | P35354 |
| TCMT33 | CYP3A4 | Cytochrome P450 3A4 | Oxidoreductase | P08684 |
| TCMT34 | CYP2D6 | Cytochrome P450 2D6 | Oxidoreductase | P10635 |
| TCMT41 | IDH1 | Isocitrate dehydrogenase [NADP] cytoplasmic | Oxidoreductase | O75874 |
| TCMT45 | APP | Beta amyloid A4 protein | Unclassified | P05067 |
Showing 1 to 10 of 10 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1181 | Mycobacterium tuberculosis H37Ra |
| TCMT1248 | Hepatitis C virus |
| TCMT1346 | Helicobacter pylori |
| TCMT1438 | Plasmodium falciparum |
| TCMT1465 | Entamoeba histolytica |
Showing 1 to 5 of 5 entries
Ingredient Structrues
Ingredient ID: TCMC897
Formula: C16H18O9
Ingredient ID: TCMC897
| Common Name | Chlorogenic Acid |
| IUPAC Name | (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| Canonical SMILES | O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O |
| Standard InCHI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 |
| Standard InCHIKey | CWVRJTMFETXNAD-JUHZACGLSA-N |
| External Identifiers | ChEMBL [CHEMBL284616]; PubChem [1794427]; |
| Reference of Component-Ingredient Pair | 29136249 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1008 | Pogostemon cablin | Huo Xiang | 藿香 |
| TCMH1009 | Pogostemon cablin | Huo Xiang Ye | 藿香叶 |
| TCMH1011 | Sargentodoxa cuneata | Huo Xue Teng | 活血藤 |
| TCMH1025 | Loropetalum chinense | Ji Mu Ye Jin Gao | 继木叶浸膏 |
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1064 | Coptis chinensis | Jiang Huang Lian | 姜黄连 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1096 | Inula japonica | Jin Fei Cao | 金沸草 |
| TCMH1127 | Lonicera japonica | Jin Yin Hua | 金银花 |
Showing 1 to 10 of 197 entries
Ingredient ID: TCMC801
Formula: C29H50O
Ingredient ID: TCMC801
| Common Name | Beta-Sitosterol |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Canonical SMILES | CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C |
| Standard InCHI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Standard InCHIKey | KZJWDPNRJALLNS-VJSFXXLFSA-N |
| External Identifiers | ChEMBL [CHEMBL221542]; PubChem [222284]; |
| Reference of Component-Ingredient Pair | 24130033 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1008 | Pogostemon cablin | Huo Xiang | 藿香 |
| TCMH1009 | Pogostemon cablin | Huo Xiang Ye | 藿香叶 |
| TCMH1011 | Sargentodoxa cuneata | Huo Xue Teng | 活血藤 |
| TCMH1017 | Oxytropis myriophylla | Ji Dou | 棘豆 |
| TCMH1032 | Impatiens balsamina | Ji Xing Zi | 急性子 |
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1045 | Piper sarmentosum | Jia Ju | 假蒟 |
| TCMH1051 | Piper sarmentosum | Jia 蒟ye | 假蒟叶 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH1064 | Coptis chinensis | Jiang Huang Lian | 姜黄连 |
Showing 1 to 10 of 331 entries
Ingredient ID: TCMC2681
Formula: C17H26O10
Ingredient ID: TCMC2681
| Common Name | Loganin |
| IUPAC Name | methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 |
| Standard InCHIKey | AMBQHHVBBHTQBF-UOUCRYGSSA-N |
| External Identifiers | ChEMBL [CHEMBL1081584]; PubChem [87691]; |
| Reference of Component-Ingredient Pair | 22422345 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1127 | Lonicera japonica | Jin Yin Hua | 金银花 |
| TCMH1128 | Lonicera japonica | Jin Yin Hua Ti Qu Ye | 金银花提取液 |
| TCMH1175 | Cornus officinalis | Jiu Yu Rou | 酒萸肉 |
| TCMH1405 | Strychnos nux-vomica | Ma Qian Zi | 马钱子 |
| TCMH1406 | Strychnos nux-vomica | Ma Qian Zi Fen | 马钱子粉 |
| TCMH1673 | Gentiana macrophylla | Qin Jiao | 秦艽 |
| TCMH1674 | Gentiana straminea | Qin Jiao Hua | 秦艽花 |
| TCMH1714 | Lonicera japonica | Ren Dong Teng | 忍冬藤 |
| TCMH1862 | Cornus officinalis | Shan Zhu Yu | 山茱萸 |
| TCMH2622 | Strychnos nux-vomica | Zhi Ma Qian Zi | 炙马钱子 |
Showing 1 to 10 of 17 entries
Ingredient ID: TCMC2646
Formula: C18H14O6
Ingredient ID: TCMC2646
| Common Name | Demethoxykanugin |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-3,7-dimethoxychromen-4-one |
| Canonical SMILES | COc1c(oc2c(c1=O)ccc(c2)OC)c1ccc2c(c1)OCO2 |
| Standard InCHI | InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3 |
| Standard InCHIKey | UBKPBGYXBIXFFC-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL2205108]; PubChem [10381709]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2448
Formula: C18H12O4
Ingredient ID: TCMC2448
| Common Name | Pinnatin |
| IUPAC Name | 4-methoxy-7-phenylfuro[3,2-g]chromen-5-one |
| Canonical SMILES | COc1c2c(=O)cc(oc2cc2c1cco2)c1ccccc1 |
| Standard InCHI | InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3 |
| Standard InCHIKey | QNWOJWLIFBMWKQ-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL395770]; PubChem [5320607]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC2448 | C18H12O4 | Pinnatin | 292.07 | -0.7095 | 3 | 4.284 | 1 | 0 | 48.67 | 3 | 4 | 22 | 0 |
| TCMC2646 | C18H14O6 | Demethoxykanugin | 326.08 | -1.25 | 2.78 | 3.291 | 2 | 0 | 63.22 | 5 | 4 | 24 | 0 |
| TCMC2681 | C17H26O10 | Loganin | 390.15 | -2.9288 | 2.23 | -1.092 | 10 | 5 | 155.14 | 12 | 3 | 27 | 0 |
| TCMC801 | C29H50O | Beta-Sitosterol | 414.39 | 1.3 | 4.54 | 11.595 | 1 | 1 | 20.23 | 13 | 4 | 30 | 1 |
| TCMC897 | C16H18O9 | Chlorogenic Acid | 354.1 | -2.1962 | 2.23 | -0.447 | 7 | 6 | 164.75 | 11 | 2 | 25 | 1 |
Showing 1 to 5 of 5 entries
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