Component ID |
TCMH677 |
Latin Name |
Pueraria lobata |
English Name |
Lobed kudzuvine root |
Chinese Pinyin Name |
Ge Gen |
中文名 |
葛根 |
TCM Properties |
Cool,Pungent,Sweet |
TCM Meridians |
Spleen,Stomach |
Therapeutic Class English |
For relieving exterior syndrome |
Therapeutic Class Chinese |
解表 |
Functions |
relieve fever, promote the production of body fluid,facilitate eruption, and arrest diarrhea |
Toxicity |
NA |
Geo-authentic habitats (道地产区) |
Hunan Province |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
ITSAJ4206-14 |
Barcode Source |
BOLDSYSTEMS |
Prescription ID | Prescription English Name | Prescription Chinese Name |
---|---|---|
TCMF1031 | Ge Gen Tang Granules | 葛根汤颗粒 |
TCMF104 | Yu Quan Capsule | 玉泉胶囊 |
TCMF1052 | Shu Jin Tong Luo Granules | 舒筋通络颗粒 |
TCMF1084 | Qing Yin Pills | 清音丸 |
TCMF1091 | Jing Fu Kang Granules | 颈复康颗粒 |
TCMF1093 | Jing Tong Granules | 颈痛颗粒 |
TCMF1129 | Zhang Yan Ming Tablet | 障眼明片 |
TCMF1142 | Zhen Nao Ning Capsule | 镇脑宁胶囊 |
TCMF116 | Tang Mo Kang Tablets | 糖脉康片 |
TCMF117 | Tang Mo Kang Capsule | 糖脉康胶囊 |
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 |
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 |
TCMT138 | CA7 | Carbonic anhydrase VII | Lyase | P43166 |
TCMT142 | CA4 | Carbonic anhydrase IV | Lyase | P22748 |
TCMT150 | RORC | Nuclear receptor ROR-gamma | Nuclear receptor | P51449 |
Target ID | Target Name |
---|---|
TCMT1090 | Human immunodeficiency virus type 1 integrase |
TCMT1092 | Fatty acid synthase |
TCMT1099 | Neuraminidase |
TCMT1136 | Neuraminidase |
TCMT1227 | Streptococcus |
TCMT1246 | Escherichia coli |
TCMT1284 | Penicillium expansum |
TCMT1438 | Plasmodium falciparum |
Ingredient ID: TCMC984
Formula: C21H20O9
Common Name | Daidzin |
IUPAC Name | 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
Canonical SMILES | OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI | InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 |
Standard InCHIKey | KYQZWONCHDNPDP-QNDFHXLGSA-N |
External Identifiers | ChEMBL [CHEMBL486422]; PubChem [107971]; |
Reference of Component-Ingredient Pair | 27424125 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1059 | Glycine max | Jiang | 姜 |
TCMH1062 | Glycine max | Jiang Gao | 姜膏 |
TCMH1067 | Glycine max | Jiang Tan | 姜炭 |
TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
TCMH2218 | Rubia cordifolia | Qian Cao Teng | 茜草藤 |
TCMH2726 | Pterocarpus indicus | Zi Tan | 紫檀 |
TCMH397 | Glycine max | Dan Dou Gu | 淡豆鼓 |
TCMH416 | Glycine max | Dan Xiang Chi | 淡香豉 |
TCMH515 | Glycine max | Dou You | 豆油 |
TCMH644 | Pueraria lobata | Gan Ge | 干葛 |
Ingredient ID: TCMC983
Formula: C15H10O4
Common Name | Daidzein |
IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one |
Canonical SMILES | Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O |
Standard InCHI | InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H |
Standard InCHIKey | ZQSIJRDFPHDXIC-UHFFFAOYSA-N |
External Identifiers | ChEMBL [CHEMBL8145]; PubChem [5281708]; |
Reference of Component-Ingredient Pair | 29217487 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
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 |
TCMH1059 | Glycine max | Jiang | 姜 |
TCMH1062 | Glycine max | Jiang Gao | 姜膏 |
TCMH1067 | Glycine max | Jiang Tan | 姜炭 |
TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
TCMH1211 | Melia azedarach | Ku Lian Pi | 苦楝皮 |
TCMH1212 | Melia azedarach | Ku Lian Zi | 苦楝子 |
TCMH1475 | Glycyrrhiza uralensis | Mi Gan Cao | 蜜甘草 |
Ingredient ID: TCMC950
Formula: C15H8O5
Common Name | Coumestrol |
IUPAC Name | 3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one |
Canonical SMILES | Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O |
Standard InCHI | InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H |
Standard InCHIKey | ZZIALNLLNHEQPJ-UHFFFAOYSA-N |
External Identifiers | ChEMBL [CHEMBL30707]; PubChem [5281707]; |
Reference of Component-Ingredient Pair | 29152682 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1059 | Glycine max | Jiang | 姜 |
TCMH1062 | Glycine max | Jiang Gao | 姜膏 |
TCMH1067 | Glycine max | Jiang Tan | 姜炭 |
TCMH1734 | Homo sapiens | Ren Zhong Bai | 人中白 |
TCMH2051 | Ziziphus jujuba var. spinosa | Suan Zao | 酸枣 |
TCMH2052 | Ziziphus jujuba var. spinosa | Suan Zao Ren | 酸枣仁 |
TCMH2573 | Ziziphus jujuba var. spinosa | Zao Ren | 枣仁 |
TCMH2710 | Homo sapiens | Zi He Che | 紫河车 |
TCMH388 | Ziziphus jujuba | Da Zao | 大枣 |
TCMH397 | Glycine max | Dan Dou Gu | 淡豆鼓 |
Ingredient ID: TCMC7095
Formula: C27H30O14
Common Name | Puerarin-4'-O-D-Glucoside |
IUPAC Name | 7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
Canonical SMILES | OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI | InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1 |
Standard InCHIKey | GZFMKWZQYRIRBD-WIQAIWCDSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [101259161]; |
Reference of Component-Ingredient Pair | N/A |
Ingredient ID: TCMC7044
Formula: C26H28O13
Common Name | Puerarin Xyloside Ii |
IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one |
Canonical SMILES | O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O |
Standard InCHI | InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1 |
Standard InCHIKey | YCFQXQCEEPCZMO-KATYHMCLSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [100990912]; |
Reference of Component-Ingredient Pair | N/A |
Ingredient ID: TCMC7039
Formula: C27H30O14
Common Name | 4',6,7-Trihydroxyisoflavone-6-Methylether-7-O-Β-D-Xylopyranosyl-(1→6)-Β-D-Glucopyranoside |
IUPAC Name | 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
Canonical SMILES | COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]1O)O)O)occ(c2=O)c1ccc(cc1)O |
Standard InCHI | InChI=1S/C27H30O14/c1-36-17-6-13-16(37-8-14(20(13)30)11-2-4-12(28)5-3-11)7-18(17)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)15(29)9-38-26/h2-8,15,19,21-29,31-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 |
Standard InCHIKey | MYJXWCIZOOKQLK-MUCJXJSVSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [100968222]; |
Reference of Component-Ingredient Pair | 11642314 |
Ingredient ID: TCMC7038
Formula: C27H30O15
Common Name | 4',5,7-Trihydroxy-6-Methoxyisoflavone7-O-Β-D-Xylopyranosyl-(1→6)-Β-D-Glucopyranoside |
IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
Canonical SMILES | COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O |
Standard InCHI | InChI=1S/C27H30O15/c1-37-25-15(6-14-17(21(25)33)18(30)12(7-38-14)10-2-4-11(28)5-3-10)41-27-24(36)22(34)20(32)16(42-27)9-40-26-23(35)19(31)13(29)8-39-26/h2-7,13,16,19-20,22-24,26-29,31-36H,8-9H2,1H3/t13-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1 |
Standard InCHIKey | MCYJIRFKDCXYCX-YUPZTAPUSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [100968221]; |
Reference of Component-Ingredient Pair | 20416072 |
Ingredient ID: TCMC6674
Formula: C25H24O5
Common Name | Puerarol |
IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one |
Canonical SMILES | C/C(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)/CCC=C(C)C |
Standard InCHI | InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+ |
Standard InCHIKey | CGMGCGYLRFAMQF-VIZOYTHASA-N |
External Identifiers | ChEMBL [N/A]; PubChem [44257531]; |
Reference of Component-Ingredient Pair | 21355238 |
Ingredient ID: TCMC655
Formula: C4H6N4O3
Common Name | Allantoin |
IUPAC Name | (2,5-dioxoimidazolidin-4-yl)urea |
Canonical SMILES | OC(=N)NC1N=C(N=C1O)O |
Standard InCHI | InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) |
Standard InCHIKey | POJWUDADGALRAB-UHFFFAOYSA-N |
External Identifiers | ChEMBL [CHEMBL593429]; PubChem [204]; |
Reference of Component-Ingredient Pair | N/A |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1396 | Portulaca oleracea | Ma Chi Xian | 马齿苋 |
TCMH1397 | Aristolochia debilis | Ma Dou Ling | 马兜铃 |
TCMH1462 | Moschus moschiferus | Mao She Xiang | 毛麝香 |
TCMH1463 | Moschus moschiferus | Mao She Xiang Jin Gao | 毛麝香浸膏 |
TCMH1584 | Achyranthes bidentata | Niu Teng | 牛藤 |
TCMH1588 | Achyranthes bidentata | Niu Xi | 牛膝 |
TCMH1693 | Aristolochia debilis | Qing Mu Xiang | 青木香 |
TCMH1717 | Moschus moschiferus | Ren Gong She Xiang | 人工麝香 |
TCMH1734 | Homo sapiens | Ren Zhong Bai | 人中白 |
TCMH1880 | Moschus moschiferus | She Xiang | 麝香 |
Ingredient ID: TCMC6471
Formula: C48H78O17
Common Name | Kaikasaponin Iii |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
Canonical SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O |
Standard InCHI | InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)/p-1/t21-,23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1 |
Standard InCHIKey | ISTWCKNDZOSMPU-UUOPLRLOSA-M |
External Identifiers | ChEMBL [N/A]; PubChem [21629874]; |
Reference of Component-Ingredient Pair | 24168266 |
Ingredient ID: TCMC6435
Formula: C31H50O6
Common Name | Kudzusapogenol B Methyl Ester |
IUPAC Name | methyl (2S,3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,4,10-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate |
Canonical SMILES | COC(=O)[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H]([C@]1(C)CO)O |
Standard InCHI | InChI=1S/C31H50O6/c1-26-14-15-30(5)18(19(26)16-28(3,25(36)37-7)24(35)23(26)34)8-9-21-27(2)12-11-22(33)29(4,17-32)20(27)10-13-31(21,30)6/h8,19-24,32-35H,9-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,26+,27-,28-,29+,30+,31+/m0/s1 |
Standard InCHIKey | ZHPWCPSYOWJYIZ-CXFZQEICSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [21594232]; |
Reference of Component-Ingredient Pair | N/A |
Ingredient ID: TCMC5960
Formula: C30H50O3
Common Name | Kudzusapogenol C |
IUPAC Name | (3S,4S,4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,10-diol |
Canonical SMILES | OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H](C1)O)(C)C)C)C)C |
Standard InCHI | InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)17-24(25)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,26-,27-,28+,29+,30+/m0/s1 |
Standard InCHIKey | URRZRRQMNMZIAP-FMGQVEPTSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [12442850]; |
Reference of Component-Ingredient Pair | 7586062 |
Ingredient ID: TCMC549
Formula: C21H20O10
Common Name | 5-Hydroxy-3-(4-Hydroxyphenyl)-7-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One |
IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
Canonical SMILES | OCC1OC(Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)C(C(C1O)O)O |
Standard InCHI | InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 |
Standard InCHIKey | ZCOLJUOHXJRHDI-UHFFFAOYSA-N |
External Identifiers | ChEMBL [CHEMBL1364260]; PubChem [5284639]; |
Reference of Component-Ingredient Pair | N/A |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1059 | Glycine max | Jiang | 姜 |
TCMH1062 | Glycine max | Jiang Gao | 姜膏 |
TCMH1067 | Glycine max | Jiang Tan | 姜炭 |
TCMH1803 | Amomum villosum | Sha Ren | 砂仁 |
TCMH1804 | Amomum villosum | Sha Ren Ye | 砂仁叶 |
TCMH397 | Glycine max | Dan Dou Gu | 淡豆鼓 |
TCMH416 | Glycine max | Dan Xiang Chi | 淡香豉 |
TCMH515 | Glycine max | Dou You | 豆油 |
TCMH644 | Pueraria lobata | Gan Ge | 干葛 |
TCMH677 | Pueraria lobata | Ge Gen | 葛根 |
Ingredient ID: TCMC5241
Formula: C30H50O2
Common Name | Sophoradiol |
IUPAC Name | (3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol |
Canonical SMILES | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C |
Standard InCHI | InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 |
Standard InCHIKey | ZEGUWBQDYDXBNS-FVFJQADASA-N |
External Identifiers | ChEMBL [N/A]; PubChem [9846221]; |
Reference of Component-Ingredient Pair | 24168266 |
Ingredient ID: TCMC5064
Formula: C4H6N2O2
Common Name | 5-Methyl Hydantoin |
IUPAC Name | (5S)-5-methylimidazolidine-2,4-dione |
Canonical SMILES | O=C1N[C@H](C(=O)N1)C |
Standard InCHI | InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m0/s1 |
Standard InCHIKey | VMAQYKGITHDWKL-REOHCLBHSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [6419931]; |
Reference of Component-Ingredient Pair | US8816079 |
Ingredient ID: TCMC4740
Formula: C22H22O9
Common Name | 4'-O-Methylpuerarin |
IUPAC Name | 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
Canonical SMILES | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)OC |
Standard InCHI | InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1 |
Standard InCHIKey | UWRLUNPRLSNXRR-PGPONNFDSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [5319486]; |
Reference of Component-Ingredient Pair | 1789117 |
Ingredient ID: TCMC4739
Formula: C22H22O10
Common Name | 3'-Methoxypuerarin |
IUPAC Name | 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
Canonical SMILES | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)O |
Standard InCHI | InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 |
Standard InCHIKey | HQQUZVFMUSCUJS-PGPONNFDSA-N |
External Identifiers | ChEMBL [CHEMBL3902210]; PubChem [5319485]; |
Reference of Component-Ingredient Pair | N/A |
Ingredient ID: TCMC4678
Formula: C20H18O5
Common Name | Tuberosin |
IUPAC Name | (1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol |
Canonical SMILES | Oc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OC(C=C1)(C)C)O |
Standard InCHI | InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1 |
Standard InCHIKey | ZBTYHECJEINCMD-QUCCMNQESA-N |
External Identifiers | ChEMBL [N/A]; PubChem [5318770]; |
Reference of Component-Ingredient Pair | N/A |
Ingredient ID: TCMC4358
Formula: C33H40O19
Common Name | Robinin |
IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
Canonical SMILES | Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O |
Standard InCHI | InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 |
Standard InCHIKey | PEFASEPMJYRQBW-HKWQTAEVSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [5281693]; |
Reference of Component-Ingredient Pair | 17802884 |
Ingredient ID: TCMC4331
Formula: C21H20O10
Common Name | Genistein 7-Glucoside |
IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
Canonical SMILES | OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI | InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 |
Standard InCHIKey | ZCOLJUOHXJRHDI-CMWLGVBASA-N |
External Identifiers | ChEMBL [CHEMBL486625]; PubChem [5281377]; |
Reference of Component-Ingredient Pair | 27019979 |
Ingredient ID: TCMC3966
Formula: C29H50O
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 |
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 |
Ingredient ID: TCMC3815
Formula: C4H6N4O3
Common Name | (R)-Allantoin,Allantoin |
IUPAC Name | [(4R)-2,5-dioxoimidazolidin-4-yl]urea |
Canonical SMILES | NC(=O)N[C@@H]1NC(=O)NC1=O |
Standard InCHI | InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 |
Standard InCHIKey | POJWUDADGALRAB-PVQJCKRUSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [439713]; |
Reference of Component-Ingredient Pair | 17428786 |
Ingredient ID: TCMC3646
Formula: C27H30O14
Common Name | Daidzein 4',7-Diglucoside |
IUPAC Name | 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
Canonical SMILES | OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI | InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 |
Standard InCHIKey | VWEWSCDQMVNOJP-IPOZFMEPSA-N |
External Identifiers | ChEMBL [N/A]; PubChem [171292]; |
Reference of Component-Ingredient Pair | 4072688 |
Ingredient ID: TCMC2050
Formula: C11H10O4
Common Name | Scoparone |
IUPAC Name | 6,7-dimethoxychromen-2-one |
Canonical SMILES | COc1cc2oc(=O)ccc2cc1OC |
Standard InCHI | InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 |
Standard InCHIKey | GUAFOGOEJLSQBT-UHFFFAOYSA-N |
External Identifiers | ChEMBL [CHEMBL325864]; PubChem [8417]; |
Reference of Component-Ingredient Pair | 23017425 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1162 | Sarcandra glabra | Jiu Jie Cha | 九节茶 |
TCMH12 | Artemisia argyi | Ai Ye | 艾叶 |
TCMH122 | Lobelia chinensis | Ban Bian Lian | 半边莲 |
TCMH1272 | Forsythia suspensa | Lian Qiao | 连翘 |
TCMH13 | Artemisia argyi | Ai Ye You | 艾叶油 |
TCMH1417 | Pinus massoniana | Ma Wei Song Gen | 马尾松根 |
TCMH1418 | Pinus massoniana | Ma Wei Song Shu Gen | 马尾松树根 |
TCMH1460 | Zanthoxylum nitidum | Mao Liang Mian Zhen | 毛两面针 |
TCMH1657 | Radix moghaniae philippinensis | Qian Jin Ba | 千斤拔 |
TCMH1683 | Canarium album | Qing Guo | 青果 |
Ingredient ID: TCMC1965
Formula: C21H20O9
Common Name | Puerarin |
IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
Canonical SMILES | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O |
Standard InCHI | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 |
Standard InCHIKey | HKEAFJYKMMKDOR-VPRICQMDSA-N |
External Identifiers | ChEMBL [CHEMBL486386]; PubChem [5281807]; |
Reference of Component-Ingredient Pair | 20706672 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1622 | Scutellaria baicalensis | Pian Qin | 片芩 |
TCMH228 | Bupleurum chinense | Chai Hu | 柴胡 |
TCMH229 | Bupleurum chinense | Chai Hu Jin Gao | 柴胡浸膏 |
TCMH230 | Bupleurum chinense | Chai Hu Shao | 柴胡梢 |
TCMH2335 | Hemerocallis fulva | Xuan Cao Gen | 萱草根 |
TCMH2407 | Bupleurum chinense | Yan Tai Chai Hu | 烟台柴胡 |
TCMH388 | Ziziphus jujuba | Da Zao | 大枣 |
TCMH573 | Pueraria thomsonii | Fen Ge | 粉葛 |
TCMH644 | Pueraria lobata | Gan Ge | 干葛 |
TCMH677 | Pueraria lobata | Ge Gen | 葛根 |
Ingredient ID: TCMC1792
Formula: C22H22O9
Common Name | Ononin |
IUPAC Name | 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
Canonical SMILES | OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O |
Standard InCHI | InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 |
Standard InCHIKey | MGJLSBDCWOSMHL-MIUGBVLSSA-N |
External Identifiers | ChEMBL [CHEMBL465980]; PubChem [442813]; |
Reference of Component-Ingredient Pair | 22690147 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1475 | Glycyrrhiza uralensis | Mi Gan Cao | 蜜甘草 |
TCMH1899 | Glycyrrhiza uralensis | Sheng Gan Cao | 生甘草 |
TCMH2135 | Glycyrrhiza uralensis | Tu Gan Cao | 土甘草 |
TCMH628 | Glycyrrhiza uralensis | Gan Cao | 甘草 |
TCMH629 | Glycyrrhiza uralensis | Gan Cao Fen | 甘草粉 |
TCMH630 | Glycyrrhiza uralensis | Gan Cao Gan Gao | 甘草干膏 |
TCMH631 | Glycyrrhiza uralensis | Gan Cao Gan Gao Fen | 甘草干膏粉 |
TCMH632 | Glycyrrhiza uralensis | Gan Cao Gan Jin Gao | 甘草干浸膏 |
TCMH633 | Glycyrrhiza uralensis | Gan Cao Gao | 甘草膏 |
TCMH634 | Glycyrrhiza uralensis | Gan Cao Jie | 甘草节 |
Ingredient ID: TCMC1236
Formula: C15H10O5
Common Name | Genistein |
IUPAC Name | 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one |
Canonical SMILES | Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O |
Standard InCHI | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H |
Standard InCHIKey | TZBJGXHYKVUXJN-UHFFFAOYSA-N |
External Identifiers | ChEMBL [CHEMBL44]; PubChem [5280961]; |
Reference of Component-Ingredient Pair | 29624291 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1059 | Glycine max | Jiang | 姜 |
TCMH1062 | Glycine max | Jiang Gao | 姜膏 |
TCMH1067 | Glycine max | Jiang Tan | 姜炭 |
TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
TCMH1215 | Sophora flavescens | Ku Shen | 苦参 |
TCMH1254 | Amaranthus spinosus | Le Xian Cai | 勒苋菜 |
TCMH1475 | Glycyrrhiza uralensis | Mi Gan Cao | 蜜甘草 |
TCMH1734 | Homo sapiens | Ren Zhong Bai | 人中白 |
TCMH1899 | Glycyrrhiza uralensis | Sheng Gan Cao | 生甘草 |
TCMH2080 | Sophora flavescens | Teng Ku Shen | 藤苦参 |
Ingredient ID: TCMC1186
Formula: C16H12O4
Common Name | Formononetin |
IUPAC Name | 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
Canonical SMILES | COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O |
Standard InCHI | InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 |
Standard InCHIKey | HKQYGTCOTHHOMP-UHFFFAOYSA-N |
External Identifiers | ChEMBL [CHEMBL242341]; PubChem [5280378]; |
Reference of Component-Ingredient Pair | 28985473 |
Component ID | Latin Name | Pinyin Name | Chinese Name |
---|---|---|---|
TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
TCMH1215 | Sophora flavescens | Ku Shen | 苦参 |
TCMH1296 | Ganoderma lucidum | Ling Zhi Jin Gao | 灵芝浸膏 |
TCMH1299 | Ganoderma lucidum | Ling Zhi(1) | 灵芝 |
TCMH1398 | Ephedra sinica | Ma Huang | 麻黄 |
TCMH1399 | Ephedra sinica | Ma Huang Gao | 麻黄膏 |
TCMH1400 | Ephedra sinica | Ma Huang Gen | 麻黄根 |
TCMH1401 | Ephedra sinica | Ma Huang Jin Gao | 麻黄浸膏 |
TCMH143 | Albizia julibrissin | Bei He Huan | 北合欢 |
TCMH1475 | Glycyrrhiza uralensis | Mi Gan Cao | 蜜甘草 |
Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
TCMC1186 | C16H12O4 | Formononetin | 268.07 | -1.1788 | 2.78 | 2.994 | 1 | 1 | 55.76 | 4 | 3 | 20 | 0 |
TCMC1236 | C15H10O5 | Genistein | 270.05 | -2.0476 | 2.56 | 1.512 | 1 | 3 | 86.99 | 4 | 3 | 20 | 0 |
TCMC1792 | C22H22O9 | Ononin | 430.13 | -2.9257 | 2.89 | 1.886 | 6 | 4 | 134.91 | 10 | 4 | 31 | 0 |
TCMC1965 | C21H20O9 | Puerarin | 416.11 | -3.823 | 2.78 | 0.4 | 6 | 6 | 156.91 | 9 | 4 | 30 | 1 |
TCMC2050 | C11H10O4 | Scoparone | 206.06 | 0.1664 | 2.23 | 1.607 | 1 | 0 | 44.76 | 4 | 2 | 15 | 0 |
TCMC3646 | C27H30O14 | Daidzein 4',7-Diglucoside | 578.1635556 | -4.5685 | 2.89 | -0.028 | 11 | 8 | 215.83 | 7 | 5 | 41 | 2 |
TCMC3815 | C4H6N4O3 | (R)-Allantoin,Allantoin | 158.0439901 | -1.2413 | 1.13 | -1.169 | 7 | 4 | 113.32 | 2 | 1 | 11 | 0 |
TCMC3966 | C29H50O | Sitosterol,Β-Sitosterol | 414.3861662 | 1.3 | 4.54 | 11.595 | 1 | 1 | 20.23 | 6 | 4 | 30 | 1 |
TCMC4331 | C21H20O10 | Genistein 7-Glucoside | 432.1056468 | -3.6021 | 2.67 | -0.228 | 9 | 6 | 156.91 | 4 | 4 | 31 | 1 |
TCMC4358 | C33H40O19 | Robinin | 740.2163791 | -6.7332 | 3 | -1.34 | 18 | 11 | 294.98 | 8 | 6 | 52 | 2 |