Description of the Component
Component ID |
TCMH28 |
Latin Name |
Croton tiglium |
English Name |
Pu rging croton |
Chinese Pinyin Name |
Ba Dou |
中文名 |
巴豆 |
TCM Properties |
Hot,Pungent |
TCM Meridians |
Large Intestine,Stomach |
Therapeutic Class English |
Purging |
Therapeutic Class Chinese |
泻下 |
Functions |
drain accumulated cold downward, transform water and reduce edema, resolve phlegm and benefit throat |
Toxicity |
Extremely Toxic |
Geo-authentic habitats (道地产区) |
Sichuan Province,Chongqing |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
ITSAJ4152-14 |
Barcode Source |
BOLDSYSTEMS |
TCM Prescriptions with the Component
| Prescription ID | Prescription English Name | Prescription Chinese Name |
|---|---|---|
| TCMF5332 | Wan Ling Jin Gu Ointment | 万灵筋骨膏 |
| TCMFx1415 | Fuke Tongjing Pills | 妇科通经丸 |
| TCMFx1550 | Three Drugs for Emergency Pills | 三物备急丸 |
| TCMFx1567 | Minor White Powder of Three Drugs | 三物小白散 |
| TCMFx1780 | Zhenjiang Plaster | 镇江膏药 |
| TCMFx1986 | Qiwei Ketengzi Pills | 七味榼藤子丸 |
| TCMFx2568 | Fuke Tongjing Pills | 妇科通经丸 |
| TCMFx2990 | Bai Hua She Ointment | 白花蛇膏 |
| TCMFx3311 | Dian Xian Powder | 癫痫散 |
| TCMFx3916 | Fu Ke Tong Jing Pills | 妇科通经丸 |
Showing 1 to 10 of 16 entries
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 |
| TCMT126 | TERT | Telomerase reverse transcriptase | Transferase | O14746 |
| TCMT150 | RORC | Nuclear receptor ROR-gamma | Nuclear receptor | P51449 |
| TCMT151 | PRKCA | Protein kinase C alpha | Kinase | P17252 |
| TCMT152 | PRKCB | Protein kinase C beta | Kinase | P05771 |
| TCMT153 | PRKCG | Protein kinase C gamma | Kinase | P05129 |
| TCMT154 | PRKCD | Protein kinase C delta | Kinase | Q05655 |
| TCMT155 | PRKCE | Protein kinase C epsilon | Kinase | Q02156 |
| TCMT156 | CYP19A1 | Cytochrome P450 19A1 | Oxidoreductase | P11511 |
| TCMT161 | HCAR2 | Hydroxycarboxylic acid receptor 2 | GPCR | Q8TDS4 |
Showing 1 to 10 of 38 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1218 | Staphylococcus aureus |
| TCMT1251 | Candida albicans |
| TCMT1346 | Helicobacter pylori |
| TCMT1361 | Neisseria meningitidis |
| TCMT1382 | Plasmodium falciparum (isolate K1 / Thailand) |
| TCMT1438 | Plasmodium falciparum |
| TCMT1442 | Leishmania donovani |
| TCMT1455 | Mycobacterium tuberculosis H37Rv |
Showing 1 to 8 of 8 entries
Ingredient Structrues
Ingredient ID: TCMC955
Formula: C4H6O2
Ingredient ID: TCMC955
| Common Name | Crotonic Acid |
| IUPAC Name | (E)-but-2-enoic acid |
| Canonical SMILES | C/C=C/C(=O)O |
| Standard InCHI | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ |
| Standard InCHIKey | LDHQCZJRKDOVOX-NSCUHMNNSA-N |
| External Identifiers | ChEMBL [CHEMBL1213528]; PubChem [637090]; |
| Reference of Component-Ingredient Pair | 25472435 |
Occurrence of the ingredient across TCM components
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: TCMC7176
Formula: C21H30O6
Ingredient ID: TCMC7176
| Common Name | Chiromodine |
| IUPAC Name | methyl (1R,2R,4aR,5R,6R,8aR)-1-[2-(furan-3-yl)-2-oxoethyl]-5,6-dihydroxy-1,4a,5-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylate |
| Canonical SMILES | COC(=O)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)c1ccoc1)CC[C@H]([C@]2(C)O)O)C |
| Standard InCHI | InChI=1S/C21H30O6/c1-19(11-15(22)13-8-10-27-12-13)14(18(24)26-4)7-9-20(2)16(19)5-6-17(23)21(20,3)25/h8,10,12,14,16-17,23,25H,5-7,9,11H2,1-4H3/t14-,16+,17+,19-,20+,21-/m0/s1 |
| Standard InCHIKey | JPHIUYRTIDMLOB-HPKAUUQGSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [101630470]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC7056
Formula: C27H36O8
Ingredient ID: TCMC7056
| Common Name | 12-O-Acetylphorbol-13-Tigliate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)/C(=C/C)/C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C |
| Standard InCHI | InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3/b13-8+/t15-,18+,19-,20-,22-,25-,26-,27-/m1/s1 |
| Standard InCHIKey | XKHUBMMYSWHMHN-HQIDYIDWSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [101039693]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC7010
Formula: C30H42O8
Ingredient ID: TCMC7010
| Common Name | 12-O-Tigloylphorbol-13-(2-Methylbutyrate) |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-methylbutanoate |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)[C@@H](CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C |
| Standard InCHI | InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16-,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1 |
| Standard InCHIKey | AKFIXMYXISUTAF-RHHUMNLISA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [95359686]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6904
Formula: C36H56O8
Ingredient ID: TCMC6904
| Common Name | Phorbol-12-Butyrate-13-Laurate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-14-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Canonical SMILES | CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCCCCCCCCCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO |
| Standard InCHI | InChI=1S/C36H56O8/c1-7-9-10-11-12-13-14-15-16-18-29(39)44-36-30(33(36,5)6)26-20-25(22-37)21-34(41)27(19-23(3)31(34)40)35(26,42)24(4)32(36)43-28(38)17-8-2/h19-20,24,26-27,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,26+,27-,30-,32-,34-,35-,36-/m1/s1 |
| Standard InCHIKey | CDQHTVORIGDVOU-MJINIDSISA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [71586739]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6831
Formula: C20H28O5
Ingredient ID: TCMC6831
| Common Name | 4-Deoxy-4Α-Phorbol |
| IUPAC Name | (1R,2R,6R,10S,11R,14R,15R)-1,13,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C(C3(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O)(C)C |
| Standard InCHI | InChI=1S/C20H28O5/c1-9-5-13-12(15(9)22)6-11(8-21)7-14-16-18(3,4)20(16,25)17(23)10(2)19(13,14)24/h5,7,10,12-14,16-17,21,23-25H,6,8H2,1-4H3/t10-,12-,13-,14+,16-,17-,19+,20?/m1/s1 |
| Standard InCHIKey | RTJAYUGZUOLFMY-KNUMMPJWSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [56843196]; |
| Reference of Component-Ingredient Pair | 23701597 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6684
Formula: C34H52O8
Ingredient ID: TCMC6684
| Common Name | Phorbol-12-Laurate-13-Acetate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Canonical SMILES | CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO |
| Standard InCHI | InChI=1S/C34H52O8/c1-7-8-9-10-11-12-13-14-15-16-27(37)41-30-22(3)33(40)25(28-31(5,6)34(28,30)42-23(4)36)18-24(20-35)19-32(39)26(33)17-21(2)29(32)38/h17-18,22,25-26,28,30,35,39-40H,7-16,19-20H2,1-6H3/t22-,25+,26-,28-,30-,32-,33-,34-/m1/s1 |
| Standard InCHIKey | RLOGLTASDDGGNV-WVMKKHFXSA-N |
| External Identifiers | ChEMBL [CHEMBL15076]; PubChem [44269646]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6615
Formula: C37H56O8
Ingredient ID: TCMC6615
| Common Name | Phorbol-12-Tiglate-13-Laurate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Canonical SMILES | CCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O |
| Standard InCHI | InChI=1S/C37H56O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h9,19-20,25,27-28,30,32,38,42-43H,8,10-18,21-22H2,1-7H3/b23-9+/t25-,27+,28-,30-,32-,35-,36-,37-/m1/s1 |
| Standard InCHIKey | IUQSRGRDMTVYQY-JEUQHNONSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [24837274]; |
| Reference of Component-Ingredient Pair | 16462080 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6614
Formula: C29H40O8
Ingredient ID: TCMC6614
| Common Name | Phorbol-12-Tiglate-13-Butyrate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Canonical SMILES | CCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O |
| Standard InCHI | InChI=1S/C29H40O8/c1-8-10-21(31)37-29-22(26(29,6)7)19-12-18(14-30)13-27(34)20(11-16(4)23(27)32)28(19,35)17(5)24(29)36-25(33)15(3)9-2/h9,11-12,17,19-20,22,24,30,34-35H,8,10,13-14H2,1-7H3/b15-9+/t17-,19+,20-,22-,24-,27-,28-,29-/m1/s1 |
| Standard InCHIKey | XCWOQZOVWBJKEK-OFQVGYBKSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [24837273]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6236
Formula: C20H28O5
Ingredient ID: TCMC6236
| Common Name | 3Α,4Β-Dihydroxy-15,16-Epoxy-12-Oxo-Cleroda-13(16),14-Dien-9-Oal |
| IUPAC Name | (1R,2R,4aR,5R,6R,8aS)-1-[2-(furan-3-yl)-2-oxoethyl]-5,6-dihydroxy-2,4a,5-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde |
| Canonical SMILES | O=C[C@]1(CC(=O)c2ccoc2)[C@H](C)CC[C@@]2([C@@H]1CC[C@H]([C@]2(C)O)O)C |
| Standard InCHI | InChI=1S/C20H28O5/c1-13-6-8-18(2)16(4-5-17(23)19(18,3)24)20(13,12-21)10-15(22)14-7-9-25-11-14/h7,9,11-13,16-17,23-24H,4-6,8,10H2,1-3H3/t13-,16+,17-,18-,19+,20-/m1/s1 |
| Standard InCHIKey | YCSIGVSHBWAUNH-JPXWGHGXSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [15276130]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6100
Formula: C20H30O4
Ingredient ID: TCMC6100
| Common Name | 3Α,4Β-Dihydroxy-15,16-Epoxy-12-Oxo-Cleroda-13(16),14-Dien |
| IUPAC Name | 2-[(1S,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(furan-3-yl)ethanone |
| Canonical SMILES | O=C(c1ccoc1)C[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC[C@H]([C@]2(C)O)O)C |
| Standard InCHI | InChI=1S/C20H30O4/c1-13-7-9-19(3)16(5-6-17(22)20(19,4)23)18(13,2)11-15(21)14-8-10-24-12-14/h8,10,12-13,16-17,22-23H,5-7,9,11H2,1-4H3/t13-,16-,17-,18+,19-,20+/m1/s1 |
| Standard InCHIKey | IDSNFIYMRQMCAN-FAQOMCGWSA-N |
| External Identifiers | ChEMBL [CHEMBL463497]; PubChem [14109746]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5767
Formula: C16H16O3
Ingredient ID: TCMC5767
| Common Name | 3'-(4'-Hydroxyphenyl)-Propyl Benzoate |
| IUPAC Name | 3-(4-hydroxyphenyl)propyl benzoate |
| Canonical SMILES | Oc1ccc(cc1)CCCOC(=O)c1ccccc1 |
| Standard InCHI | InChI=1S/C16H16O3/c17-15-10-8-13(9-11-15)5-4-12-19-16(18)14-6-2-1-3-7-14/h1-3,6-11,17H,4-5,12H2 |
| Standard InCHIKey | QBHHTJCUYIXPJE-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [11708658]; |
| Reference of Component-Ingredient Pair | 16462080 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5738
Formula: C18H20O5
Ingredient ID: TCMC5738
| Common Name | 3'-(4'-Hydroxy-3',5'-Dimethoxyphenyl)-Propyl Benzoate |
| IUPAC Name | 3-(4-hydroxy-3,5-dimethoxyphenyl)propyl benzoate |
| Canonical SMILES | COc1cc(CCCOC(=O)c2ccccc2)cc(c1O)OC |
| Standard InCHI | InChI=1S/C18H20O5/c1-21-15-11-13(12-16(22-2)17(15)19)7-6-10-23-18(20)14-8-4-3-5-9-14/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3 |
| Standard InCHIKey | COFCMLKODGVUBA-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [11623835]; |
| Reference of Component-Ingredient Pair | 16462080 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5713
Formula: C20H20O5
Ingredient ID: TCMC5713
| Common Name | Crotin |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)propan-1-one |
| Canonical SMILES | O=C(c1ccc2c(c1O)C=CC(O2)(C)C)CCc1ccc(c(c1)O)O |
| Standard InCHI | InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h4-5,7-11,22-24H,3,6H2,1-2H3 |
| Standard InCHIKey | VPFUWHKTPYPNGT-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL181576]; PubChem [11473265]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5392
Formula: C19H22O4
Ingredient ID: TCMC5392
| Common Name | Trans-Dehydrocrotonin |
| IUPAC Name | (4aR,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Canonical SMILES | O=C1C=C(C)[C@H]2[C@H](C1)[C@@]1(C[C@@H](OC1=O)c1cocc1)[C@@H](CC2)C |
| Standard InCHI | InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15+,16+,17-,19-/m1/s1 |
| Standard InCHIKey | PHTWCRQCDPNVLQ-WCARXYILSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [10403368]; |
| Reference of Component-Ingredient Pair | 11903418 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5254
Formula: C32H48O8
Ingredient ID: TCMC5254
| Common Name | Phorbol-12-Caprate-13-Acetate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Canonical SMILES | CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO |
| Standard InCHI | InChI=1S/C32H48O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h15-16,20,23-24,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1 |
| Standard InCHIKey | UYRXGTWBDKFNED-SVOQZPEWSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [9894037]; |
| Reference of Component-Ingredient Pair | 21049973 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5132
Formula: C40H60O8
Ingredient ID: TCMC5132
| Common Name | 13-O-Acetylphorbol-20-Linoleate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z)-octadeca-9,12-dienoate |
| Canonical SMILES | CCCCC/C=CC/C=CCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O |
| Standard InCHI | InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1 |
| Standard InCHIKey | YSXDURFMHDUCMP-BQXPDDNPSA-N |
| External Identifiers | ChEMBL [CHEMBL2375782]; PubChem [6451043]; |
| Reference of Component-Ingredient Pair | 15297721 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4333
Formula: C35H52O8
Ingredient ID: TCMC4333
| Common Name | Phorbol 12-Tiglate 13-Decanonate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Canonical SMILES | CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O |
| Standard InCHI | InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1 |
| Standard InCHIKey | QWYNFKKVBDGBLL-KFWZAFQTSA-N |
| External Identifiers | ChEMBL [CHEMBL3586010]; PubChem [5281391]; |
| Reference of Component-Ingredient Pair | 1251193 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4018
Formula: C6H10O2
Ingredient ID: TCMC4018
| Common Name | Tiglic Acid |
| IUPAC Name | 2,3-dimethylbut-2-enoic acid |
| Canonical SMILES | CC(=C(C(=O)[O-])C)C |
| Standard InCHI | InChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)/p-1 |
| Standard InCHIKey | UAXOELSVPTZZQG-UHFFFAOYSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [535246]; |
| Reference of Component-Ingredient Pair | 21405099 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3993
Formula: C34H52O8
Ingredient ID: TCMC3993
| Common Name | Phorbol-12-Acetate-13-Laurate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Canonical SMILES | CCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O |
| Standard InCHI | InChI=1S/C34H52O8/c1-7-8-9-10-11-12-13-14-15-16-27(37)42-34-28(31(34,5)6)25-18-24(20-35)19-32(39)26(17-21(2)29(32)38)33(25,40)22(3)30(34)41-23(4)36/h17-18,22,25-26,28,30,35,39-40H,7-16,19-20H2,1-6H3/t22-,25+,26-,28-,30-,32-,33-,34-/m1/s1 |
| Standard InCHIKey | PSBLORXWXFKGFT-WVMKKHFXSA-N |
| External Identifiers | ChEMBL [CHEMBL2375783]; PubChem [500522]; |
| Reference of Component-Ingredient Pair | 15297721 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3966
Formula: C29H50O
Ingredient ID: TCMC3966
| Common Name | Sitosterol,Β-Sitosterol |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-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-FBZNIEFRSA-N |
| External Identifiers | ChEMBL [CHEMBL221542]; PubChem [457801]; |
| Reference of Component-Ingredient Pair | 23115546 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH1127 | Lonicera japonica | Jin Yin Hua | 金银花 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
| TCMH12 | Artemisia argyi | Ai Ye | 艾叶 |
| TCMH121 | Biota orientalis | Bai Zi Ren | 柏子仁 |
| TCMH127 | Isatis indigotica | Ban Lan Gen | 板蓝根 |
| TCMH130 | Pinellia ternata | Ban Xia | 半夏 |
| TCMH1359 | Pyrola calliantha | Lu Xian Cao | 鹿衔草 |
| TCMH1368 | Apocyni veneti folium | Luo Bu Ma Ye | 罗布麻叶 |
| TCMH1376 | Trachelospermum jasminoides | Luo Shi Teng | 络石藤 |
Showing 1 to 10 of 71 entries
Ingredient ID: TCMC3871
Formula: C20H28O6
Ingredient ID: TCMC3871
| Common Name | Phorbol |
| IUPAC Name | (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one |
| Canonical SMILES | OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O |
| Standard InCHI | InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 |
| Standard InCHIKey | QGVLYPPODPLXMB-UBTYZVCOSA-N |
| External Identifiers | ChEMBL [CHEMBL124518]; PubChem [442070]; |
| Reference of Component-Ingredient Pair | 23007964 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3758
Formula: C20H28O6
Ingredient ID: TCMC3758
| Common Name | Phorbol |
| IUPAC Name | 1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one |
| Canonical SMILES | OCC1=CC2C3C(C3(C)C)(O)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)O |
| Standard InCHI | InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3 |
| Standard InCHIKey | QGVLYPPODPLXMB-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [290670]; |
| Reference of Component-Ingredient Pair | 19340534 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3458
Formula: C5H8O2
Ingredient ID: TCMC3458
| Common Name | Tiglic Acid |
| IUPAC Name | (E)-2-methylbut-2-enoic acid |
| Canonical SMILES | [O-]C(=O)/C(=C/C)/C |
| Standard InCHI | InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ |
| Standard InCHIKey | UIERETOOQGIECD-ONEGZZNKSA-M |
| External Identifiers | ChEMBL [CHEMBL52416]; PubChem [125468]; |
| Reference of Component-Ingredient Pair | 21220428 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3447
Formula: C32H48O8
Ingredient ID: TCMC3447
| Common Name | 12-O-Acetylphorbol-13-Decanoate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Canonical SMILES | CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O |
| Standard InCHI | InChI=1S/C32H48O8/c1-7-8-9-10-11-12-13-14-25(35)40-32-26(29(32,5)6)23-16-22(18-33)17-30(37)24(15-19(2)27(30)36)31(23,38)20(3)28(32)39-21(4)34/h15-16,20,23-24,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1 |
| Standard InCHIKey | CSJWNHJJHIAAIG-SVOQZPEWSA-N |
| External Identifiers | ChEMBL [CHEMBL2375785]; PubChem [124027]; |
| Reference of Component-Ingredient Pair | 15908223 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3438
Formula: C36H56O8
Ingredient ID: TCMC3438
| Common Name | Phorbol-12-Myristate-13-Acetate |
| IUPAC Name | [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate |
| Canonical SMILES | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO |
| Standard InCHI | InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 |
| Standard InCHIKey | PHEDXBVPIONUQT-LQLWEASQSA-N |
| External Identifiers | ChEMBL [CHEMBL2373592]; PubChem [122634]; |
| Reference of Component-Ingredient Pair | 17360902 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3418
Formula: C38H60O8
Ingredient ID: TCMC3418
| Common Name | Phorbol-12-Palmitate-13-Acetate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO |
| Standard InCHI | InChI=1S/C38H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(41)45-34-26(3)37(44)29(32-35(5,6)38(32,34)46-27(4)40)22-28(24-39)23-36(43)30(37)21-25(2)33(36)42/h21-22,26,29-30,32,34,39,43-44H,7-20,23-24H2,1-6H3/t26-,29+,30-,32-,34-,36-,37-,38-/m1/s1 |
| Standard InCHIKey | DPSHFDIHUAPDMN-MNAUBHHSSA-N |
| External Identifiers | ChEMBL [CHEMBL2012887]; PubChem [119080]; |
| Reference of Component-Ingredient Pair | 10705442 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3236
Formula: C34H36O8
Ingredient ID: TCMC3236
| Common Name | Phorbol-12-Benzoate-13-Benzoate |
| IUPAC Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-benzoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)c3ccccc3)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1)(C)C |
| Standard InCHI | InChI=1S/C34H36O8/c1-19-15-25-32(39,27(19)36)17-21(18-35)16-24-26-31(3,4)34(26,42-30(38)23-13-9-6-10-14-23)28(20(2)33(24,25)40)41-29(37)22-11-7-5-8-12-22/h5-16,20,24-26,28,35,39-40H,17-18H2,1-4H3/t20-,24+,25-,26-,28-,32-,33-,34-/m1/s1 |
| Standard InCHIKey | FQHYQCXMFZHLAE-PNEATKGUSA-N |
| External Identifiers | ChEMBL [CHEMBL445729]; PubChem [72294]; |
| Reference of Component-Ingredient Pair | 3469021 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3206
Formula: C10H13N5O5
Ingredient ID: TCMC3206
| Common Name | Crotonoside |
| IUPAC Name | 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one |
| Canonical SMILES | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(=O)[nH]c2N |
| Standard InCHI | InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 |
| Standard InCHIKey | MIKUYHXYGGJMLM-UUOKFMHZSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [65085]; |
| Reference of Component-Ingredient Pair | 22591039 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2491
Formula: C3H6O2
Ingredient ID: TCMC2491
| Common Name | Propionic Acid |
| IUPAC Name | propanoic acid |
| Canonical SMILES | CCC(=O)O |
| Standard InCHI | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) |
| Standard InCHIKey | XBDQKXXYIPTUBI-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL14021]; PubChem [1032]; |
| Reference of Component-Ingredient Pair | 22199215 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1150 | Gynura segetum | Jing Tian San Qi | 景天三七 |
| TCMH1185 | Lycium chinense | Gou Qi | 枸杞 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
| TCMH1275 | Nelumbo nucifera | Lian Zi | 莲子 |
| TCMH1276 | Nelumbo nucifera | Lian Zi Xin | 莲子心 |
| TCMH1431 | Vitex trifolia | Man Jing Ye | 蔓荆叶 |
| TCMH1432 | Vitex trifolia | Man Jing Zi | 蔓荆子 |
| TCMH1598 | Nelumbo nucifera | Ou | 藕 |
| TCMH1599 | Nelumbo nucifera | Ou Fen | 藕粉 |
| TCMH1601 | Nelumbo nucifera | Ou Pian | 藕片 |
Showing 1 to 10 of 51 entries
Ingredient ID: TCMC2294
Formula: C5H5N5O
Ingredient ID: TCMC2294
| Common Name | Isoguanine |
| IUPAC Name | 6-amino-1,7-dihydropurin-2-one |
| Canonical SMILES | Oc1nc(N)c2c([nH]1)ncn2 |
| Standard InCHI | InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) |
| Standard InCHIKey | DRAVOWXCEBXPTN-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL506639]; PubChem [76900]; |
| Reference of Component-Ingredient Pair | 17013632 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2105
Formula: C18H36O2
Ingredient ID: TCMC2105
| Common Name | Stearic Acid |
| IUPAC Name | octadecanoic acid |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)O |
| Standard InCHI | InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) |
| Standard InCHIKey | QIQXTHQIDYTFRH-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL46403]; PubChem [5281]; |
| Reference of Component-Ingredient Pair | 29968805 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1005 | Cannabis sativa | Huo Ma Ren | 火麻仁 |
| TCMH1008 | Pogostemon cablin | Huo Xiang | 藿香 |
| TCMH1009 | Pogostemon cablin | Huo Xiang Ye | 藿香叶 |
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1105 | Trollius chinensis | Jin Lian Hua | 金莲花 |
| TCMH1111 | Polygala glomerata | Jin Niu Cao | 金牛草 |
| TCMH114 | Platycladus orientalis | Bai Ye | 柏叶 |
| TCMH1142 | Schizonepetae spica | Jing Jie Sui | 荆芥穗 |
Showing 1 to 10 of 176 entries
Ingredient ID: TCMC1881
Formula: C36H56O8
Ingredient ID: TCMC1881
| Common Name | Phorbol Myristate Acetate |
| IUPAC Name | n.a. |
| Canonical SMILES | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO |
| Standard InCHI | InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 |
| Standard InCHIKey | PHEDXBVPIONUQT-RGYGYFBISA-N |
| External Identifiers | ChEMBL [CHEMBL279115]; PubChem [27924]; |
| Reference of Component-Ingredient Pair | 28529118 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1518 | Chaenomeles sinensis | Mu Gua | 木瓜 |
| TCMH1987 | Silybum marianum | Shui Fei Ji | 水飞蓟 |
| TCMH214 | Alpinia katsumadai | Cao Dou Kou | 草豆蔻 |
| TCMH215 | Alpinia katsumadai | Cao Dou Kou Ren | 草豆蔻仁 |
| TCMH28 | Croton tiglium | Ba Dou | 巴豆 |
| TCMH29 | Croton tiglium | Ba Dou Shuang | 巴豆霜 |
| TCMH30 | Croton tiglium | Ba Dou Ye | 巴豆叶 |
| TCMH820 | Semen juglandis | He Tao | 核桃 |
| TCMH823 | Semen juglandis | He Tao Ren | 核桃仁 |
Showing 1 to 9 of 9 entries
Ingredient ID: TCMC1830
Formula: C16H32O2
Ingredient ID: TCMC1830
| Common Name | Palmitic Acid |
| IUPAC Name | hexadecanoic acid |
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)O |
| Standard InCHI | InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) |
| Standard InCHIKey | IPCSVZSSVZVIGE-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL82293]; PubChem [985]; |
| Reference of Component-Ingredient Pair | 29968805 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1005 | Cannabis sativa | Huo Ma Ren | 火麻仁 |
| TCMH1008 | Pogostemon cablin | Huo Xiang | 藿香 |
| TCMH1009 | Pogostemon cablin | Huo Xiang Ye | 藿香叶 |
| TCMH1022 | Celosia cristata | Ji Guan Hua | 鸡冠花 |
| TCMH1029 | Paederia scandens | Ji Shi Teng | 鸡矢藤 |
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1105 | Trollius chinensis | Jin Lian Hua | 金莲花 |
Showing 1 to 10 of 274 entries
Ingredient ID: TCMC1788
Formula: C18H34O2
Ingredient ID: TCMC1788
| Common Name | Oleic Acid |
| IUPAC Name | (Z)-octadec-9-enoic acid |
| Canonical SMILES | CCCCCCCC/C=CCCCCCCCC(=O)O |
| Standard InCHI | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- |
| Standard InCHIKey | ZQPPMHVWECSIRJ-KTKRTIGZSA-N |
| External Identifiers | ChEMBL [CHEMBL8659]; PubChem [445639]; |
| Reference of Component-Ingredient Pair | 29968805 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1005 | Cannabis sativa | Huo Ma Ren | 火麻仁 |
| TCMH1008 | Pogostemon cablin | Huo Xiang | 藿香 |
| TCMH1009 | Pogostemon cablin | Huo Xiang Ye | 藿香叶 |
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1105 | Trollius chinensis | Jin Lian Hua | 金莲花 |
| TCMH1111 | Polygala glomerata | Jin Niu Cao | 金牛草 |
| TCMH1118 | Lygodium japonicum | Jin Sha Teng | 金沙藤 |
Showing 1 to 10 of 166 entries
Ingredient ID: TCMC1679
Formula: C27H36O9
Ingredient ID: TCMC1679
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CCC(C(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O)C |
| Standard InCHI | InChI=1S/C27H36O9/c1-8-12(2)23(32)36-27-20(24(27,6)7)18-19(30)16(11-28)10-25(33)17(9-13(3)21(25)31)26(18,34)14(4)22(27)35-15(5)29/h9-10,12,14,17-18,20,22,28,33-34H,8,11H2,1-7H3/t12?,14-,17-,18+,20-,22-,25-,26+,27-/m1/s1 |
| Standard InCHIKey | DEJYWSYLQZVYOP-IKUTXWSVSA-N |
| External Identifiers | ChEMBL [CHEMBL3400662]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1678
Formula: C25H36O6
Ingredient ID: TCMC1678
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CCC(C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@@H]1[C@H]3C=C(C1=O)C)O)C |
| Standard InCHI | InChI=1S/C25H36O6/c1-7-12(2)22(29)31-25-20(23(25,5)6)18-10-15(11-26)9-16-17(8-13(3)19(16)27)24(18,30)14(4)21(25)28/h8,10,12,14,16-18,20-21,26,28,30H,7,9,11H2,1-6H3/t12?,14-,16-,17-,18+,20-,21-,24+,25-/m1/s1 |
| Standard InCHIKey | LSIXYKVIRINGAR-ZEYVMIHRSA-N |
| External Identifiers | ChEMBL [CHEMBL3400661]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1677
Formula: C30H40O9
Ingredient ID: TCMC1677
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CCC(C(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O)C |
| Standard InCHI | InChI=1S/C30H40O9/c1-9-14(3)25(34)38-24-17(6)29(37)19-11-16(5)23(33)28(19,36)12-18(13-31)21(32)20(29)22-27(7,8)30(22,24)39-26(35)15(4)10-2/h9,11-12,15,17,19-20,22,24,31,36-37H,10,13H2,1-8H3/b14-9+/t15?,17-,19-,20+,22-,24-,28-,29+,30-/m1/s1 |
| Standard InCHIKey | WXDWVELLVNXGSM-MIDVLLHRSA-N |
| External Identifiers | ChEMBL [CHEMBL3400660]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1676
Formula: C32H40O8
Ingredient ID: TCMC1676
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1)(C)C |
| Standard InCHI | InChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1 |
| Standard InCHIKey | PSGAPHBVGGCVMS-RDUJSUARSA-N |
| External Identifiers | ChEMBL [CHEMBL3400659]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1675
Formula: C26H36O8
Ingredient ID: TCMC1675
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C |
| Standard InCHI | InChI=1S/C26H36O8/c1-12(2)22(30)34-26-19(23(26,6)7)17-9-16(11-27)10-24(31)18(8-13(3)20(24)29)25(17,32)14(4)21(26)33-15(5)28/h8-9,12,14,17-19,21,27,31-32H,10-11H2,1-7H3/t14-,17+,18-,19-,21-,24-,25-,26-/m1/s1 |
| Standard InCHIKey | KJIOAJURTOBZDU-OXQILEDISA-N |
| External Identifiers | ChEMBL [CHEMBL3400658]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1672
Formula: C30H42O8
Ingredient ID: TCMC1672
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C |
| Standard InCHI | InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16?,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1 |
| Standard InCHIKey | AKFIXMYXISUTAF-OQKLVTEQSA-N |
| External Identifiers | ChEMBL [CHEMBL2375786]; PubChem [20675009]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1627
Formula: C28H40O8
Ingredient ID: TCMC1627
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO |
| Standard InCHI | InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 |
| Standard InCHIKey | BQJRUJTZSGYBEZ-YVQNUNKESA-N |
| External Identifiers | ChEMBL [CHEMBL27768]; PubChem [37783]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1623
Formula: C29H40O8
Ingredient ID: TCMC1623
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C |
| Standard InCHI | InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1 |
| Standard InCHIKey | MVWXLRYZCZSBKW-RXYGMQKRSA-N |
| External Identifiers | ChEMBL [CHEMBL2375787]; PubChem [73350378]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1496
Formula: C18H30O2
Ingredient ID: TCMC1496
| Common Name | Linolenic Acid |
| IUPAC Name | (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid |
| Canonical SMILES | CC/C=CC/C=CC/C=CCCCCCCCC(=O)O |
| Standard InCHI | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- |
| Standard InCHIKey | DTOSIQBPPRVQHS-PDBXOOCHSA-N |
| External Identifiers | ChEMBL [CHEMBL8739]; PubChem [5280934]; |
| Reference of Component-Ingredient Pair | 29968805 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1005 | Cannabis sativa | Huo Ma Ren | 火麻仁 |
| 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 |
| TCMH1142 | Schizonepetae spica | Jing Jie Sui | 荆芥穗 |
| TCMH1178 | Citrus reticulata | Ju He | 橘核 |
| TCMH1184 | Citrus reticulata | Ju Pi | 橘皮 |
| TCMH1185 | Lycium chinense | Gou Qi | 枸杞 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
Showing 1 to 10 of 132 entries
Ingredient ID: TCMC1495
Formula: C18H32O2
Ingredient ID: TCMC1495
| Common Name | Linoleic Acid |
| IUPAC Name | (9Z,12Z)-octadeca-9,12-dienoic acid |
| Canonical SMILES | CCCCC/C=CC/C=CCCCCCCCC(=O)O |
| Standard InCHI | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- |
| Standard InCHIKey | OYHQOLUKZRVURQ-HZJYTTRNSA-N |
| External Identifiers | ChEMBL [CHEMBL267476]; PubChem [5280450]; |
| Reference of Component-Ingredient Pair | 29968805 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1005 | Cannabis sativa | Huo Ma Ren | 火麻仁 |
| TCMH1008 | Pogostemon cablin | Huo Xiang | 藿香 |
| TCMH1009 | Pogostemon cablin | Huo Xiang Ye | 藿香叶 |
| TCMH1022 | Celosia cristata | Ji Guan Hua | 鸡冠花 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1105 | Trollius chinensis | Jin Lian Hua | 金莲花 |
| TCMH1111 | Polygala glomerata | Jin Niu Cao | 金牛草 |
| TCMH1118 | Lygodium japonicum | Jin Sha Teng | 金沙藤 |
Showing 1 to 10 of 216 entries
Ingredient ID: TCMC1101
Formula: C11H12O3
Ingredient ID: TCMC1101
| Common Name | Elemicin |
| IUPAC Name | 4-methoxy-6-prop-2-enyl-1,3-benzodioxole |
| Canonical SMILES | C=CCc1cc(OC)c2c(c1)OCO2 |
| Standard InCHI | InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 |
| Standard InCHIKey | BNWJOHGLIBDBOB-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL481044]; PubChem [4276]; |
| Reference of Component-Ingredient Pair | 29174417 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1045 | Piper sarmentosum | Jia Ju | 假蒟 |
| TCMH1051 | Piper sarmentosum | Jia 蒟ye | 假蒟叶 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1175 | Cornus officinalis | Jiu Yu Rou | 酒萸肉 |
| TCMH1292 | Radix smilacis | Ling Xian | 灵仙 |
| TCMH1431 | Vitex trifolia | Man Jing Ye | 蔓荆叶 |
| TCMH1432 | Vitex trifolia | Man Jing Zi | 蔓荆子 |
| TCMH1551 | Asarum forbesii | Nan Xi Xin | 南细辛 |
| TCMH1665 | Notopterygium incisum | Qiang Huo | 羌活 |
Showing 1 to 10 of 59 entries
Ingredient ID: TCMC1081
Formula: C12H24O2
Ingredient ID: TCMC1081
| Common Name | Dodecanoate |
| IUPAC Name | dodecanoic acid |
| Canonical SMILES | CCCCCCCCCCCC(=O)O |
| Standard InCHI | InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) |
| Standard InCHIKey | POULHZVOKOAJMA-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL108766]; PubChem [3893]; |
| Reference of Component-Ingredient Pair | 29968805 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1105 | Trollius chinensis | Jin Lian Hua | 金莲花 |
| TCMH1127 | Lonicera japonica | Jin Yin Hua | 金银花 |
| TCMH1128 | Lonicera japonica | Jin Yin Hua Ti Qu Ye | 金银花提取液 |
| TCMH114 | Platycladus orientalis | Bai Ye | 柏叶 |
| TCMH1175 | Cornus officinalis | Jiu Yu Rou | 酒萸肉 |
| TCMH1178 | Citrus reticulata | Ju He | 橘核 |
| TCMH1184 | Citrus reticulata | Ju Pi | 橘皮 |
| TCMH1343 | Aloe vera | Lu Hui | 芦荟 |
| TCMH147 | Glehnia littoralis | Bei Sha Shen | 北沙参 |
Showing 1 to 10 of 63 entries
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC1081 | C12H24O2 | Dodecanoate | 200.18 | -2.7457 | 2.56 | 5.294 | 2 | 1 | 37.3 | 12 | 0 | 14 | 1 |
| TCMC1101 | C11H12O3 | Elemicin | 192.08 | 0.6742 | 2.34 | 2.486 | 0 | 0 | 27.69 | 4 | 2 | 14 | 0 |
| TCMC1495 | C18H32O2 | Linoleic Acid | 280.24 | -0.9485 | 3.22 | 7.865 | 2 | 1 | 37.3 | 16 | 0 | 20 | 2 |
| TCMC1496 | C18H30O2 | Linolenic Acid | 278.22 | -0.0979 | 3.22 | 7.538 | 2 | 1 | 37.3 | 15 | 0 | 20 | 2 |
| TCMC1623 | C29H40O8 | 516.27 | 1.7233 | 3.77 | 1.542 | 8 | 3 | 130.36 | 18 | 4 | 37 | 0 | |
| TCMC1627 | C28H40O8 | 504.27 | -0.7685 | 3.66 | 1.643 | 8 | 3 | 130.36 | 18 | 4 | 36 | 0 | |
| TCMC1672 | C30H42O8 | 530.29 | 1.0471 | 3.88 | 2.111 | 8 | 3 | 130.36 | 19 | 4 | 38 | 0 | |
| TCMC1675 | C26H36O8 | 476.24 | 0.3795 | 3.44 | 0.545 | 8 | 3 | 130.36 | 16 | 4 | 34 | 0 | |
| TCMC1676 | C32H40O8 | 552.27 | 0.9012 | 4.1 | 2.176 | 8 | 3 | 130.36 | 17 | 5 | 40 | 0 | |
| TCMC1677 | C30H40O9 | 544.27 | 0.3517 | 3.77 | 2.199 | 9 | 3 | 147.43 | 19 | 4 | 39 | 0 |
Showing 1 to 10 of 48 entries
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