Description of the Component
Component ID |
TCMH284 |
Latin Name |
Melia toosendan |
English Name |
Szechwan chinaberry fruit |
Chinese Pinyin Name |
Chuan Lian Zi |
中文名 |
川楝子 |
TCM Properties |
Cold,Bitter |
TCM Meridians |
Bladder,Stomach,Small Intestine,Liver |
Therapeutic Class English |
Regulation of qi |
Therapeutic Class Chinese |
理气 |
Functions |
relieve pain by smoothing the flow of the liver qi and repel worms |
Toxicity |
Toxic |
Geo-authentic habitats (道地产区) |
Sichuan Province,Chongqing |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
KY197925 |
Barcode Source |
GenBank |
TCM Prescriptions with the Component
| Prescription ID | Prescription English Name | Prescription Chinese Name |
|---|---|---|
| TCMF1166 | Man Gan Jie Yu Capsule | 慢肝解郁胶囊 |
| TCMF1393 | Liver-Soothing Bolus | 舒肝丸 |
| TCMF179 | Yi Gan Ning Granules | 乙肝宁颗粒 |
| TCMF2106 | Bamboo Leaf Combination recipe | |
| TCMF2219 | Appendictis Tablet | 阑尾消炎片 |
| TCMF2304 | Liver and Stomach Bai He Decoction | 肝胃百合汤 |
| TCMF2427 | Liver Controlling Wind Extinguishing Decoction | 镇肝熄风汤 |
| TCMF2475 | Liver-Soothing Bolus | 舒肝丸 |
| TCMF3077 | Fu Yan Kang Tablets | 妇炎康片 |
| TCMF3537 | Gu Yan Ling Tablets | 骨炎灵片 |
Showing 1 to 10 of 80 entries
Targeted Human Proteins by the Ingredient of Component
| Target ID | Gene Symbol | Target Name | Target Class | Uniprot ID |
|---|---|---|---|---|
| TCMT281 | DPP4 | Dipeptidyl peptidase IV | Unclassified | P27487 |
| TCMT33 | CYP3A4 | Cytochrome P450 3A4 | Oxidoreductase | P08684 |
| TCMT34 | CYP2D6 | Cytochrome P450 2D6 | Oxidoreductase | P10635 |
| TCMT41 | IDH1 | Isocitrate dehydrogenase [NADP] cytoplasmic | Oxidoreductase | O75874 |
Showing 1 to 4 of 4 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1104 | Sortase |
| TCMT1218 | Staphylococcus aureus |
| TCMT1438 | Plasmodium falciparum |
| TCMT1463 | Mycobacterium tuberculosis |
| TCMT1465 | Entamoeba histolytica |
Showing 1 to 5 of 5 entries
Ingredient Structrues
Ingredient ID: TCMC995
Formula: C35H60O6
Ingredient ID: TCMC995
| Common Name | Daucosterol |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(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-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C |
| Standard InCHI | InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 |
| Standard InCHIKey | NPJICTMALKLTFW-OFUAXYCQSA-N |
| External Identifiers | ChEMBL [CHEMBL506678]; PubChem [5742590]; |
| Reference of Component-Ingredient Pair | 16261518 |
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 |
| TCMH1032 | Impatiens balsamina | Ji Xing Zi | 急性子 |
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1036 | Spatholobus suberectus | Ji Xue Teng | 鸡血藤 |
| TCMH1037 | Spatholobus suberectus | Ji Xue Teng Gan Gao | 鸡血藤干膏 |
| TCMH1038 | Spatholobus suberectus | Ji Xue Teng Gao | 鸡血藤膏 |
| TCMH1078 | Fructus gardeniae preparata | Jiao Shan Zhi | 焦山栀 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
Showing 1 to 10 of 223 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: TCMC7034
Formula: C30H38O11
Ingredient ID: TCMC7034
| Common Name | Toosendanin |
| IUPAC Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15S,16S,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
| Canonical SMILES | CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34CO[C@@H]([C@@]([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)([C@@H](C[C@@H]3O)OC(=O)C)C)O |
| Standard InCHI | InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25-,26-,27+,28+,29+,30+/m0/s1 |
| Standard InCHIKey | NAHTXVIXCMUDLF-CBRNTUCOSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [100950797]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6290
Formula: C40H54O12
Ingredient ID: TCMC6290
| Common Name | Nimbolidin E |
| IUPAC Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-(2-methylpropanoyloxy)-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate |
| Canonical SMILES | COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@H]([C@@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)OC(=O)C(C)C)OC3)C)OC(=O)C |
| Standard InCHI | InChI=1S/C40H54O12/c1-12-21(4)37(45)51-30-17-29(50-24(7)42)38(8)19-48-33-34(38)39(30,9)28(16-31(43)46-11)40(10,35(33)52-36(44)20(2)3)32-22(5)26(25-13-14-47-18-25)15-27(32)49-23(6)41/h12-14,18,20,26-30,33-35H,15-17,19H2,1-11H3/b21-12+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1 |
| Standard InCHIKey | SZFHJFQBAFXSCJ-LHAQRTCHSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [15786311]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6289
Formula: C41H54O12
Ingredient ID: TCMC6289
| Common Name | Nimbolidin D |
| IUPAC Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate |
| Canonical SMILES | COC(=O)C[C@H]1[C@](C)(C2=C(C)[C@@H](C[C@@H]2OC(=O)C)c2ccoc2)[C@H](OC(=O)/C(=C/C)/C)[C@H]2[C@@H]3[C@]1(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3(C)CO2)OC(=O)C |
| Standard InCHI | InChI=1S/C41H54O12/c1-12-21(3)37(45)52-31-18-30(51-25(7)43)39(8)20-49-34-35(39)40(31,9)29(17-32(44)47-11)41(10,36(34)53-38(46)22(4)13-2)33-23(5)27(26-14-15-48-19-26)16-28(33)50-24(6)42/h12-15,19,27-31,34-36H,16-18,20H2,1-11H3/b21-12+,22-13+/t27-,28+,29-,30-,31+,34-,35+,36-,39-,40+,41-/m1/s1 |
| Standard InCHIKey | OVHISROARAUEPB-IGNFXMOESA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [15786310]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6288
Formula: C37H50O12
Ingredient ID: TCMC6288
| Common Name | Nimbolidin C |
| IUPAC Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate |
| Canonical SMILES | COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@H]([C@@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)OC(=O)C(C)C)OC3)C)OC(=O)C |
| Standard InCHI | InChI=1S/C37H50O12/c1-18(2)34(42)49-33-31-32-35(7,17-45-31)27(47-21(5)39)15-28(48-22(6)40)36(32,8)26(14-29(41)43-10)37(33,9)30-19(3)24(23-11-12-44-16-23)13-25(30)46-20(4)38/h11-12,16,18,24-28,31-33H,13-15,17H2,1-10H3/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1 |
| Standard InCHIKey | OVMLYMIACVFLEH-SDSCJSQRSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [15786309]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2355
Formula: C14H14O4
Ingredient ID: TCMC2355
| Common Name | Torachrysone |
| IUPAC Name | 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone |
| Canonical SMILES | COc1cc(O)c2c(c1)cc(c(c2O)C(=O)C)C |
| Standard InCHI | InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3 |
| Standard InCHIKey | BIJOPUWEMBBDEG-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL2204398]; PubChem [5321977]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1199 | Cassia tora | Jue Ming Zi | 决明子 |
| TCMH1211 | Melia azedarach | Ku Lian Pi | 苦楝皮 |
| TCMH1212 | Melia azedarach | Ku Lian Zi | 苦楝子 |
| TCMH1965 | Rheum palmatum | Shu Da Huang | 熟大黄 |
| TCMH284 | Melia toosendan | Chuan Lian Zi | 川楝子 |
| TCMH310 | Melia azedarach | Chuan Lian | 川楝 |
| TCMH363 | Rheum officinale | Da Huang | 大黄 |
| TCMH365 | Rheum officinale | Da Huang Jin Gao | 大黄浸膏 |
| TCMH366 | Rheum officinale | Da Huang Liu Jin Gao | 大黄流浸膏 |
Showing 1 to 9 of 9 entries
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC2355 | C14H14O4 | Torachrysone | 246.09 | -0.5843 | 2.56 | 1.923 | 1 | 2 | 66.76 | 7 | 2 | 18 | 0 |
| TCMC6288 | C37H50O12 | Nimbolidin C | 686.330227 | 1.0071 | 4.21 | 3.335 | 11 | 0 | 153.87 | 14 | 5 | 49 | 2 |
| TCMC6289 | C41H54O12 | Nimbolidin D | 738.3615272 | 2.9703 | 4.65 | 4.783 | 11 | 0 | 153.87 | 15 | 5 | 53 | 2 |
| TCMC6290 | C40H54O12 | Nimbolidin E | 726.3615272 | 2.3509 | 4.54 | 4.332 | 11 | 0 | 153.87 | 15 | 5 | 52 | 2 |
| TCMC7034 | C30H38O11 | Toosendanin | 574.2414123 | -2.5057 | 3.55 | 0.428 | 10 | 3 | 165.26 | 5 | 7 | 41 | 0 |
| TCMC801 | C29H50O | Beta-Sitosterol | 414.39 | 1.3 | 4.54 | 11.595 | 1 | 1 | 20.23 | 13 | 4 | 30 | 1 |
| TCMC995 | C35H60O6 | Daucosterol | 576.44 | -0.4469 | 4.65 | 10.487 | 6 | 4 | 99.38 | 19 | 5 | 41 | 1 |
Showing 1 to 7 of 7 entries
Download Data
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