Description of the Component
Component ID |
TCMH2748 |
Latin Name |
Datura stramonium |
English Name |
jimsonweed |
Chinese Pinyin Name |
Zui Xian Tao |
中文名 |
醉仙桃 |
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 |
ITSAM3630-14 |
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 |
| 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 31 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1088 | Carbonic anhydrase |
| TCMT1212 | Verticillium dahliae |
| TCMT1247 | Human herpesvirus 1 |
| TCMT1455 | Mycobacterium tuberculosis H37Rv |
| TCMT1463 | Mycobacterium tuberculosis |
Showing 1 to 5 of 5 entries
Ingredient Structrues
Ingredient ID: TCMC746
Formula: C17H23NO3
Ingredient ID: TCMC746
| Common Name | Atropine |
| IUPAC Name | n.a. |
| Canonical SMILES | OCC(c1ccccc1)C(=O)O[C@@H]1C[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? |
| Standard InCHIKey | RKUNBYITZUJHSG-SPUOUPEWSA-N |
| External Identifiers | ChEMBL [CHEMBL517712]; PubChem [N/A]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
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: TCMC2598
Formula: C10H8O5
Ingredient ID: TCMC2598
| Common Name | 6,8-Dihydroxy-3-Hydroxymethylisocoumarin |
| IUPAC Name | 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one |
| Canonical SMILES | OCc1cc2cc(O)cc(c2c(=O)o1)O |
| Standard InCHI | InChI=1S/C10H8O5/c11-4-7-2-5-1-6(12)3-8(13)9(5)10(14)15-7/h1-3,11-13H,4H2 |
| Standard InCHIKey | BKFBBKNNGTZBPF-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL539432]; PubChem [9990614]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2387
Formula: C10H9NO2
Ingredient ID: TCMC2387
| Common Name | Indole-3-Acetic Acid |
| IUPAC Name | 2-(1H-indol-3-yl)acetic acid |
| Canonical SMILES | OC(=O)Cc1c[nH]c2c1cccc2 |
| Standard InCHI | InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) |
| Standard InCHIKey | SEOVTRFCIGRIMH-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL82411]; PubChem [802]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1343 | Aloe vera | Lu Hui | 芦荟 |
| TCMH1430 | Hordeum vulgare | Mai Ya | 麦芽 |
| TCMH1442 | Datura stramonium | Man Tuo Luo | 曼陀罗 |
| TCMH1443 | Datura stramonium | Man Tuo Luo Jin Gao | 曼陀罗浸膏 |
| TCMH1734 | Homo sapiens | Ren Zhong Bai | 人中白 |
| TCMH197 | Bombyx mori | Can E | 蚕蛾 |
| TCMH200 | Bombyx mori | Can Jian | 蚕茧 |
| TCMH201 | Bombyx mori | Can Sha | 蚕砂 |
| TCMH202 | Bombyx mori | Can Yong | 蚕蛹 |
| TCMH2710 | Homo sapiens | Zi He Che | 紫河车 |
Showing 1 to 10 of 13 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: TCMC2201
Formula: C8H10O2
Ingredient ID: TCMC2201
| Common Name | Tyrosol |
| IUPAC Name | 4-(2-hydroxyethyl)phenol |
| Canonical SMILES | OCCc1ccc(cc1)O |
| Standard InCHI | InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 |
| Standard InCHIKey | YCCILVSKPBXVIP-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL53566]; PubChem [10393]; |
| Reference of Component-Ingredient Pair | 23017390 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1011 | Sargentodoxa cuneata | Huo Xue Teng | 活血藤 |
| TCMH1272 | Forsythia suspensa | Lian Qiao | 连翘 |
| TCMH1417 | Pinus massoniana | Ma Wei Song Gen | 马尾松根 |
| TCMH1418 | Pinus massoniana | Ma Wei Song Shu Gen | 马尾松树根 |
| TCMH143 | Albizia julibrissin | Bei He Huan | 北合欢 |
| TCMH1442 | Datura stramonium | Man Tuo Luo | 曼陀罗 |
| TCMH1443 | Datura stramonium | Man Tuo Luo Jin Gao | 曼陀罗浸膏 |
| TCMH1597 | Ligustrum lucidum | Nv Zhen Zi | 女贞子 |
| TCMH1734 | Homo sapiens | Ren Zhong Bai | 人中白 |
| TCMH1740 | Cistanche deserticola | Rou Cong Rong | 肉苁蓉 |
Showing 1 to 10 of 39 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: TCMC1626
Formula: C8H13NO2
Ingredient ID: TCMC1626
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CN1C2CC3CC1C(C2O)O3 |
| Standard InCHI | InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 |
| Standard InCHIKey | MEGPURSNXMUDAE-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL1394721]; PubChem [261184]; |
| 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 |
| TCMH2431 | Datura metel | Yang Jin Hua | 洋金花 |
| TCMH2748 | Datura stramonium | Zui Xian Tao | 醉仙桃 |
| TCMH584 | Datura stramonium | Feng Qie Hua | 枫茄花 |
Showing 1 to 7 of 7 entries
Ingredient ID: TCMC1132
Formula: C15H16O9
Ingredient ID: TCMC1132
| Common Name | Esculin |
| IUPAC Name | 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Canonical SMILES | OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 |
| Standard InCHIKey | XHCADAYNFIFUHF-TVKJYDDYSA-N |
| External Identifiers | ChEMBL [CHEMBL482581]; PubChem [5281417]; |
| Reference of Component-Ingredient Pair | 22736101 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1442 | Datura stramonium | Man Tuo Luo | 曼陀罗 |
| TCMH1443 | Datura stramonium | Man Tuo Luo Jin Gao | 曼陀罗浸膏 |
| TCMH1658 | Euphorbia lathyris | Qian Jin Zi | 千金子 |
| TCMH1672 | Cortex fraxini | Qin Pi | 秦皮 |
| TCMH1792 | Morus alba | Sang Pi | 桑皮 |
| TCMH1797 | Morus alba | Sang Ye | 桑叶 |
| TCMH1798 | Morus alba | Sang Zhi | 桑枝 |
| TCMH2748 | Datura stramonium | Zui Xian Tao | 醉仙桃 |
| TCMH563 | Anisomeles indica | Fang Feng Cao | 防风草 |
Showing 1 to 10 of 15 entries
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 |
| TCMC1132 | C15H16O9 | Esculin | 340.08 | -2.3975 | 2.12 | -0.539 | 6 | 5 | 145.91 | 8 | 3 | 24 | 0 |
| TCMC1626 | C8H13NO2 | 155.09 | -1.3269 | 2.01 | -0.565 | 3 | 1 | 32.7 | 2 | 2 | 11 | 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 |
| TCMC2201 | C8H10O2 | Tyrosol | 138.07 | -0.6534 | 2.12 | 1.171 | 1 | 2 | 40.46 | 4 | 1 | 10 | 0 |
| TCMC2204 | C9H6O3 | Umbelliferone | 162.03 | -0.1903 | 2.12 | 1.532 | 1 | 1 | 46.53 | 1 | 2 | 12 | 0 |
| TCMC2387 | C10H9NO2 | Indole-3-Acetic Acid | 175.06 | -0.6254 | 2.23 | 1.679 | 3 | 2 | 53.09 | 3 | 2 | 13 | 0 |
| TCMC2598 | C10H8O5 | 6,8-Dihydroxy-3-Hydroxymethylisocoumarin | 208.04 | -1.4394 | 2.01 | 0.264 | 3 | 3 | 86.99 | 4 | 2 | 15 | 0 |
| 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 10 of 11 entries
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