Description of the Component
Component ID |
TCMH2449 |
Latin Name |
Atropa belladonna |
English Name |
Soda-apple nightshade |
Chinese Pinyin Name |
Ye Dian Qie |
中文名 |
野颠茄 |
TCM Properties |
|
TCM Meridians |
|
Therapeutic Class English |
|
Therapeutic Class Chinese |
|
Functions |
|
Toxicity |
NA |
Geo-authentic habitats (道地产区) |
NA |
Reference |
CFDA |
Barcode ID |
AY028147 |
Barcode Source |
GenBank |
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 |
| TCMT125 | GBA | Beta-glucocerebrosidase | Hydrolase | P04062 |
| TCMT130 | ALOX5 | Arachidonate 5-lipoxygenase | Oxidoreductase | P09917 |
| TCMT131 | ACHE | Acetylcholinesterase | Hydrolase | P22303 |
| TCMT133 | CA1 | Carbonic anhydrase I | Lyase | P00915 |
| TCMT134 | CA2 | Carbonic anhydrase II | Lyase | P00918 |
| TCMT136 | CA12 | Carbonic anhydrase XII | Lyase | O43570 |
| TCMT137 | CA9 | Carbonic anhydrase IX | Lyase | Q16790 |
| TCMT138 | CA7 | Carbonic anhydrase VII | Lyase | P43166 |
Showing 1 to 10 of 29 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1393 | Vibrio sp. |
| TCMT1455 | Mycobacterium tuberculosis H37Rv |
Showing 1 to 2 of 2 entries
Ingredient Structrues
Ingredient ID: TCMC50
Formula: C8H15NO
Ingredient ID: TCMC50
| Common Name | (1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Ol |
| IUPAC Name | (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol |
| Canonical SMILES | OC1C[C@@H]2CC[C@H](C1)N2C |
| Standard InCHI | InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8? |
| Standard InCHIKey | CYHOMWAPJJPNMW-DHBOJHSNSA-N |
| External Identifiers | ChEMBL [CHEMBL1356617]; PubChem [449293]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1442 | Datura stramonium | Man Tuo Luo | 曼陀罗 |
| TCMH1443 | Datura stramonium | Man Tuo Luo Jin Gao | 曼陀罗浸膏 |
| TCMH1444 | Datura metel | Man Tuo Luo Ye | 曼陀罗叶 |
| TCMH1445 | Datura metel | Man Tuo Luo Zi | 曼陀罗子 |
| TCMH1830 | Anisodus tanguticus | Shan Lang Dang | 山莨菪 |
| TCMH209 | Anisodus tanguticus | Cang Qie Gen | 藏茄根 |
| TCMH2367 | Linum usitatissimum | Ya Ma Zi | 亚麻子 |
| TCMH2431 | Datura metel | Yang Jin Hua | 洋金花 |
| TCMH2449 | Atropa belladonna | Ye Dian Qie | 野颠茄 |
| TCMH2748 | Datura stramonium | Zui Xian Tao | 醉仙桃 |
Showing 1 to 10 of 13 entries
Ingredient ID: TCMC2550
Formula: C15H24
Ingredient ID: TCMC2550
| Common Name | (+)-Germacrene D |
| IUPAC Name | (1E,6E,8R)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene |
| Canonical SMILES | C/C/1=CCCC(=C)/C=C/[C@H](CC1)C(C)C |
| Standard InCHI | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1 |
| Standard InCHIKey | GAIBLDCXCZKKJE-RGZOGPIRSA-N |
| External Identifiers | ChEMBL [CHEMBL1836650]; PubChem [24771782]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1127 | Lonicera japonica | Jin Yin Hua | 金银花 |
| TCMH1128 | Lonicera japonica | Jin Yin Hua Ti Qu Ye | 金银花提取液 |
| TCMH1141 | Schizonepeta tenuifolia | Jing Jie | 荆芥 |
| TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
| TCMH1178 | Citrus reticulata | Ju He | 橘核 |
| TCMH1184 | Citrus reticulata | Ju Pi | 橘皮 |
| TCMH12 | Artemisia argyi | Ai Ye | 艾叶 |
Showing 1 to 10 of 59 entries
Ingredient ID: TCMC2204
Formula: C9H6O3
Ingredient ID: TCMC2204
| Common Name | Umbelliferone |
| IUPAC Name | 7-hydroxychromen-2-one |
| Canonical SMILES | Oc1ccc2c(c1)oc(=O)cc2 |
| Standard InCHI | InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H |
| Standard InCHIKey | ORHBXUUXSCNDEV-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL51628]; PubChem [5281426]; |
| Reference of Component-Ingredient Pair | 24685503 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1139 | Radix euphorbiae pekinensis | Jing Da Ji | 京大戟 |
| TCMH1179 | Citri exocarpium rubrum | Ju Hong | 橘红 |
| TCMH1197 | Selaginella tamariscina | Juan Bai | 卷柏 |
| TCMH12 | Artemisia argyi | Ai Ye | 艾叶 |
| TCMH120 | Atractylodes macrocephala | Bai Zhu | 白术 |
| TCMH1214 | Picrasma quassioides | Ku Mu | 苦木 |
| TCMH1215 | Sophora flavescens | Ku Shen | 苦参 |
| TCMH1245 | Stellera chamaejasme | Lang Du | 狼毒 |
| TCMH13 | Artemisia argyi | Ai Ye You | 艾叶油 |
Showing 1 to 10 of 76 entries
Ingredient ID: TCMC2051
Formula: C10H8O4
Ingredient ID: TCMC2051
| Common Name | Scopoletin |
| IUPAC Name | 7-hydroxy-6-methoxychromen-2-one |
| Canonical SMILES | COc1cc2ccc(=O)oc2cc1O |
| Standard InCHI | InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 |
| Standard InCHIKey | RODXRVNMMDRFIK-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL71851]; PubChem [5280460]; |
| Reference of Component-Ingredient Pair | 29559590 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1162 | Sarcandra glabra | Jiu Jie Cha | 九节茶 |
| TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
| TCMH1185 | Lycium chinense | Gou Qi | 枸杞 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
| TCMH12 | Artemisia argyi | Ai Ye | 艾叶 |
| TCMH1215 | Sophora flavescens | Ku Shen | 苦参 |
| TCMH1277 | Alpinia officinarum | Liang Jiang | 良姜 |
| TCMH13 | Artemisia argyi | Ai Ye You | 艾叶油 |
| TCMH1322 | Solanum nigrum | Long Kui | 龙葵 |
| TCMH1367 | Apocynum venetum | Luo Bu Ma | 罗布麻 |
Showing 1 to 10 of 106 entries
Ingredient ID: TCMC200
Formula: C17H23NO3
Ingredient ID: TCMC200
| Common Name | [(1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2R)-3-Hydroxy-2-Phenylpropanoate |
| IUPAC Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate |
| Canonical SMILES | OC[C@@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C |
| Standard InCHI | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1 |
| Standard InCHIKey | RKUNBYITZUJHSG-QXULXFAOSA-N |
| External Identifiers | ChEMBL [CHEMBL1379091]; PubChem [637577]; |
| Reference of Component-Ingredient Pair | 22997096 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1185 | Lycium chinense | Gou Qi | 枸杞 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
| TCMH1442 | Datura stramonium | Man Tuo Luo | 曼陀罗 |
| TCMH1443 | Datura stramonium | Man Tuo Luo Jin Gao | 曼陀罗浸膏 |
| TCMH1444 | Datura metel | Man Tuo Luo Ye | 曼陀罗叶 |
| TCMH1445 | Datura metel | Man Tuo Luo Zi | 曼陀罗子 |
| TCMH2367 | Linum usitatissimum | Ya Ma Zi | 亚麻子 |
| TCMH2431 | Datura metel | Yang Jin Hua | 洋金花 |
| TCMH2449 | Atropa belladonna | Ye Dian Qie | 野颠茄 |
| TCMH2748 | Datura stramonium | Zui Xian Tao | 醉仙桃 |
Showing 1 to 10 of 13 entries
Ingredient ID: TCMC1999
Formula: C21H24N2O3
Ingredient ID: TCMC1999
| Common Name | Rauwolfia Serpentina |
| IUPAC Name | n.a. |
| Canonical SMILES | COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C |
| Standard InCHI | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 |
| Standard InCHIKey | GRTOGORTSDXSFK-XJTZBENFSA-N |
| External Identifiers | ChEMBL [CHEMBL123325]; PubChem [441975]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1660
Formula: C21H24N2O3
Ingredient ID: TCMC1660
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | COC(=O)C1=COC(C2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)C |
| Standard InCHI | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 |
| Standard InCHIKey | GRTOGORTSDXSFK-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL1604074]; PubChem [251561]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1107
Formula: C17H23NO3
Ingredient ID: TCMC1107
| Common Name | Endo-Atropine |
| IUPAC Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate |
| Canonical SMILES | OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C |
| Standard InCHI | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1 |
| Standard InCHIKey | RKUNBYITZUJHSG-VFSICIBPSA-N |
| External Identifiers | ChEMBL [CHEMBL2449003]; PubChem [154417]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1185 | Lycium chinense | Gou Qi | 枸杞 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
| TCMH1442 | Datura stramonium | Man Tuo Luo | 曼陀罗 |
| TCMH1443 | Datura stramonium | Man Tuo Luo Jin Gao | 曼陀罗浸膏 |
| TCMH1444 | Datura metel | Man Tuo Luo Ye | 曼陀罗叶 |
| TCMH1445 | Datura metel | Man Tuo Luo Zi | 曼陀罗子 |
| TCMH1830 | Anisodus tanguticus | Shan Lang Dang | 山莨菪 |
| TCMH209 | Anisodus tanguticus | Cang Qie Gen | 藏茄根 |
| TCMH2367 | Linum usitatissimum | Ya Ma Zi | 亚麻子 |
| TCMH2431 | Datura metel | Yang Jin Hua | 洋金花 |
Showing 1 to 10 of 16 entries
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC1107 | C17H23NO3 | Endo-Atropine | 289.17 | -1.8722 | 2.89 | 3.538 | 4 | 1 | 49.77 | 7 | 3 | 21 | 0 |
| TCMC1660 | C21H24N2O3 | 352.18 | -0.6544 | 3.22 | 3.069 | 5 | 1 | 54.56 | 4 | 5 | 26 | 0 | |
| TCMC1999 | C21H24N2O3 | Rauwolfia Serpentina | 352.18 | -0.6544 | 3.22 | 3.069 | 5 | 1 | 54.56 | 4 | 5 | 26 | 0 |
| TCMC200 | C17H23NO3 | [(1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2R)-3-Hydroxy-2-Phenylpropanoate | 289.17 | -1.8722 | 2.89 | 3.538 | 4 | 1 | 49.77 | 7 | 3 | 21 | 0 |
| TCMC2051 | C10H8O4 | Scopoletin | 192.04 | -0.2421 | 2.12 | 1.088 | 1 | 1 | 55.76 | 3 | 2 | 14 | 0 |
| TCMC2204 | C9H6O3 | Umbelliferone | 162.03 | -0.1903 | 2.12 | 1.532 | 1 | 1 | 46.53 | 1 | 2 | 12 | 0 |
| TCMC2550 | C15H24 | (+)-Germacrene D | 204.19 | 2.7967 | 3.11 | 6.294 | 0 | 0 | 0 | 4 | 1 | 15 | 1 |
| TCMC50 | C8H15NO | (1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Ol | 141.12 | -1.648 | 2.12 | 0.477 | 2 | 1 | 23.47 | 2 | 2 | 10 | 0 |
Showing 1 to 8 of 8 entries
Download Data
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