Description of the Component
Component ID |
TCMH104 |
Latin Name |
Paeonia lactiflora |
English Name |
Common peony |
Chinese Pinyin Name |
Bai Shao |
中文名 |
白芍 |
TCM Properties |
Minor cold,Sour,Bitter |
TCM Meridians |
Spleen,Liver |
Therapeutic Class English |
For tonifying weakness |
Therapeutic Class Chinese |
补虚 |
Functions |
nourish blood and consolidate the yin, pacify the liver and stop pain, soothe liver yang |
Toxicity |
NA |
Geo-authentic habitats (道地产区) |
Zhejiang Province |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
ITSAH2416-14 |
Barcode Source |
BOLDSYSTEMS |
TCM Prescriptions with the Component
| Prescription ID | Prescription English Name | Prescription Chinese Name |
|---|---|---|
| TCMF1001 | Xu Han Wei Tong Granules | 虚寒胃痛颗粒 |
| TCMF1031 | Ge Gen Tang Granules | 葛根汤颗粒 |
| TCMF1045 | Shu Er Jing Granules | 舒尔经颗粒 |
| TCMF1053 | Pi Wei Shu Pills | 脾胃舒丸 |
| TCMF1063 | Ma Ren Pills | 麻仁丸 |
| TCMF1064 | Ma Ren Zi Pi Pills | 麻仁滋脾丸 |
| TCMF1065 | Zhi Ning Tablet | 痔宁片 |
| TCMF1091 | Jing Fu Kang Granules | 颈复康颗粒 |
| TCMF1093 | Jing Tong Granules | 颈痛颗粒 |
| TCMF1095 | Wei Xue Ning Granules | 维血宁颗粒 |
Showing 1 to 10 of 985 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 |
| TCMT13 | APEX1 | DNA-(apurinic or apyrimidinic site) lyase | Lyase | P27695 |
| TCMT17 | POLB | DNA polymerase beta | Transferase | P06746 |
| TCMT2 | MAPT | Microtubule-associated protein tau | Unclassified | P10636 |
| TCMT207 | BACE1 | Beta-secretase 1 | Protease | P56817 |
| TCMT261 | DAPK1 | Death-associated protein kinase 1 | Kinase | P53355 |
| TCMT33 | CYP3A4 | Cytochrome P450 3A4 | Oxidoreductase | P08684 |
| TCMT560 | F10 | Coagulation factor X | Unclassified | P00742 |
| TCMT588 | DAO | D-amino-acid oxidase | Oxidoreductase | P14920 |
| TCMT601 | F2 | Thrombin | Unclassified | P00734 |
Showing 1 to 10 of 14 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1189 | Pseudomonas fluorescens |
| TCMT1222 | Plasmodium falciparum D6 |
| TCMT1438 | Plasmodium falciparum |
| TCMT1465 | Entamoeba histolytica |
Showing 1 to 4 of 4 entries
Ingredient Structrues
Ingredient ID: TCMC913
Formula: C15H14O6
Ingredient ID: TCMC913
| Common Name | Cianidanol |
| IUPAC Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Canonical SMILES | Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O |
| Standard InCHI | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 |
| Standard InCHIKey | PFTAWBLQPZVEMU-DZGCQCFKSA-N |
| External Identifiers | ChEMBL [CHEMBL311498]; PubChem [9064]; |
| Reference of Component-Ingredient Pair | 26452509 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1011 | Sargentodoxa cuneata | Huo Xue Teng | 活血藤 |
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH1039 | Kummerowia striata | Ji Yan Cao | 鸡眼草 |
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH105 | Paeonia lactiflora | Bai Shao Gan Jin Gao | 白芍干浸膏 |
| TCMH1090 | Brassica juncea | Jie Zi | 芥子 |
| TCMH1105 | Trollius chinensis | Jin Lian Hua | 金莲花 |
| TCMH1117 | Rhizoma fagopyri cymosi | Jin Qiao Mai | 金荞麦 |
| TCMH1133 | Rosa laevigata | Jin Ying Zi | 金樱子 |
| TCMH1134 | Rosa laevigata | Jin Ying Zi Rou | 金樱子肉 |
Showing 1 to 10 of 134 entries
Ingredient ID: TCMC90
Formula: C15H14O7
Ingredient ID: TCMC90
| Common Name | (2S,3S)-2-(3,4,5-Trihydroxy-Phenyl)-Chroman-3,5,7-Triol |
| IUPAC Name | (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Canonical SMILES | Oc1cc2O[C@@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O |
| Standard InCHI | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1 |
| Standard InCHIKey | XMOCLSLCDHWDHP-WFASDCNBSA-N |
| External Identifiers | ChEMBL [CHEMBL130415]; PubChem [10425234]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| 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 |
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH105 | Paeonia lactiflora | Bai Shao Gan Jin Gao | 白芍干浸膏 |
| TCMH1322 | Solanum nigrum | Long Kui | 龙葵 |
| TCMH1367 | Apocynum venetum | Luo Bu Ma | 罗布麻 |
| TCMH1792 | Morus alba | Sang Pi | 桑皮 |
| TCMH1797 | Morus alba | Sang Ye | 桑叶 |
| TCMH1798 | Morus alba | Sang Zhi | 桑枝 |
Showing 1 to 10 of 22 entries
Ingredient ID: TCMC876
Formula: C34H24O22
Ingredient ID: TCMC876
| Common Name | Casuariin |
| IUPAC Name | n.a. |
| Canonical SMILES | O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O |
| Standard InCHI | InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1 |
| Standard InCHIKey | CHBITXAMNKHJCR-JNUHSSLSSA-N |
| External Identifiers | ChEMBL [CHEMBL509562]; PubChem [14035442]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH105 | Paeonia lactiflora | Bai Shao Gan Jin Gao | 白芍干浸膏 |
| TCMH1939 | Combretum indicum | Shi Jun Zi Ren | 使君子仁 |
| TCMH2072 | Rhodomyrtus tomentosa | Tao Jin Niang Gen | 桃金娘根 |
| TCMH486 | Syzygium aromaticum | Ding Xiang | 丁香 |
| TCMH559 | Psidium guajava | Fan Shi Liu Ye | 番石榴叶 |
| TCMH668 | Rhodomyrtus tomentosa | Gang Ren Zi | 岗稔子 |
| TCMH685 | Syzygium aromaticum | Gong Ding Xiang | 公丁香 |
| TCMH810 | Paeonia albiflora | Hang Shao | 杭芍 |
Showing 1 to 9 of 9 entries
Ingredient ID: TCMC770
Formula: C7H6O2
Ingredient ID: TCMC770
| Common Name | Benzoic Acid |
| IUPAC Name | hydron;benzoate |
| Canonical SMILES | OC(=O)c1ccccc1 |
| Standard InCHI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| Standard InCHIKey | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL541]; PubChem [20144841]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH1045 | Piper sarmentosum | Jia Ju | 假蒟 |
| TCMH105 | Paeonia lactiflora | Bai Shao Gan Jin Gao | 白芍干浸膏 |
| TCMH1051 | Piper sarmentosum | Jia 蒟ye | 假蒟叶 |
| TCMH1105 | Trollius chinensis | Jin Lian Hua | 金莲花 |
| TCMH1150 | Gynura segetum | Jing Tian San Qi | 景天三七 |
| TCMH12 | Artemisia argyi | Ai Ye | 艾叶 |
| TCMH126 | Isatis indigotica | Ban Lan | 板蓝 |
| TCMH127 | Isatis indigotica | Ban Lan Gen | 板蓝根 |
| TCMH1272 | Forsythia suspensa | Lian Qiao | 连翘 |
Showing 1 to 10 of 67 entries
Ingredient ID: TCMC7146
Formula: C19H22O6
Ingredient ID: TCMC7146
| Common Name | Canavalia Gibberellin Ii |
| IUPAC Name | (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid |
| Canonical SMILES | OC[C@]12C=CC[C@@]3([C@@H]2[C@H](C(=O)[O-])[C@@]24[C@H]3CC[C@](C4)(C(=C)C2)O)OC1=O |
| Standard InCHI | InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 |
| Standard InCHIKey | UPCTWJNMQCQZPT-AODVQFRNSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [101603107]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC7145
Formula: C19H22O7
Ingredient ID: TCMC7145
| Common Name | Canavalia Gibberellin I |
| IUPAC Name | (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9,11-dicarboxylic acid |
| Canonical SMILES | [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C(=O)[O-])C(=O)O3 |
| Standard InCHI | InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23)/p-2/t10-,11-,12-,16+,17+,18-,19-/m1/s1 |
| Standard InCHIKey | HILUWRPVFKJTAD-ZGHMGGRHSA-L |
| External Identifiers | ChEMBL [N/A]; PubChem [101603106]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC7017
Formula: C17H18O6
Ingredient ID: TCMC7017
| Common Name | Paeoniflorigenone |
| IUPAC Name | [(1R,3S,6S,8R,10R)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate |
| Canonical SMILES | O=C(c1ccccc1)OC[C@@H]1[C@@H]2O[C@@]3([C@](O2)(C[C@@H]1C(=O)C3)O)C |
| Standard InCHI | InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16-,17+/m0/s1 |
| Standard InCHIKey | BANPEMKDTXIFRE-DSCSFJNRSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [98051525]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6767
Formula: C30H32O15
Ingredient ID: TCMC6767
| Common Name | Galloylpaeoniflorin |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Canonical SMILES | O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O |
| Standard InCHI | InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1 |
| Standard InCHIKey | KLFIUQCKSSAFFU-ANNBSXMPSA-N |
| External Identifiers | ChEMBL [CHEMBL1077642]; PubChem [46882879]; |
| Reference of Component-Ingredient Pair | 17225532 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6616
Formula: C23H28O11
Ingredient ID: TCMC6616
| Common Name | Albiflorin |
| IUPAC Name | [(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)C(=O)O[C@@]2(C)C[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1 |
| Standard InCHIKey | QQUHMASGPODSIW-ICECTASOSA-N |
| External Identifiers | ChEMBL [CHEMBL1939883]; PubChem [24868421]; |
| Reference of Component-Ingredient Pair | 25423839 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6479
Formula: C23H28O12
Ingredient ID: TCMC6479
| Common Name | Oxypaeoniflorin |
| IUPAC Name | [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 |
| Standard InCHIKey | FCHVXNVDFYXLIL-WRJNSLSBSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [21631105]; |
| Reference of Component-Ingredient Pair | 17225532 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5778
Formula: C20H18O14
Ingredient ID: TCMC5778
| Common Name | 2,3-O-(S)-Hexahydroxydiphenoyl-D-Glucopyranose |
| IUPAC Name | (10R,11R,13R,14R,15S)-3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione |
| Canonical SMILES | OC[C@H]1O[C@@H](O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O |
| Standard InCHI | InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20-/m1/s1 |
| Standard InCHIKey | GEAGRKQCZVLNAU-FYHMHJJZSA-N |
| External Identifiers | ChEMBL [CHEMBL478921]; PubChem [11754973]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5667
Formula: C34H28O22
Ingredient ID: TCMC5667
| Common Name | 1,2,4,6-Tetra-O-Galloyl-Β-D-Glucose |
| IUPAC Name | [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Canonical SMILES | O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O |
| Standard InCHI | InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27+,28-,29-,34+/m1/s1 |
| Standard InCHIKey | YXZYFHXWEOAXLF-UGAZNADUSA-N |
| External Identifiers | ChEMBL [CHEMBL449495]; PubChem [11297287]; |
| Reference of Component-Ingredient Pair | 22619617 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5427
Formula: C17H18O6
Ingredient ID: TCMC5427
| Common Name | Paeonilactone C |
| IUPAC Name | [(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3-yl]methyl benzoate |
| Canonical SMILES | O=C1O[C@H]2[C@@H]([C@H]1COC(=O)c1ccccc1)CC(=O)[C@@](C2)(C)O |
| Standard InCHI | InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1 |
| Standard InCHIKey | BDKBBWGLLDEQEV-ZFRZLUBXSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [10471123]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5375
Formula: C10H12O4
Ingredient ID: TCMC5375
| Common Name | Paeonilactone B |
| IUPAC Name | (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione |
| Canonical SMILES | O=C1O[C@H]2[C@@H](C1=C)CC(=O)[C@@](C2)(C)O |
| Standard InCHI | InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1 |
| Standard InCHIKey | GFSTVWDPRTWASK-XSSZXYGBSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [10375422]; |
| Reference of Component-Ingredient Pair | 28783562 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5311
Formula: C10H14O4
Ingredient ID: TCMC5311
| Common Name | Paeonilactone A |
| IUPAC Name | (3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione |
| Canonical SMILES | C[C@H]1C(=O)O[C@H]2[C@@H]1CC(=O)[C@@](C2)(C)O |
| Standard InCHI | InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1 |
| Standard InCHIKey | NODZICYHUGDVAM-IBNKKVAHSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [10081437]; |
| Reference of Component-Ingredient Pair | 28783562 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5281
Formula: C15H37N5
Ingredient ID: TCMC5281
| Common Name | Aminobutyl Canavalmine |
| IUPAC Name | N'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamine |
| Canonical SMILES | [NH3+]CCCC[NH2+]CCC[NH2+]CCCC[NH2+]CCCC[NH3+] |
| Standard InCHI | InChI=1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2/p+5 |
| Standard InCHIKey | ITSJFETYKWFREV-UHFFFAOYSA-S |
| External Identifiers | ChEMBL [N/A]; PubChem [9994246]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5258
Formula: C34H26O22
Ingredient ID: TCMC5258
| Common Name | Tellimagrandin I |
| IUPAC Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Canonical SMILES | O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O |
| Standard InCHI | InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1 |
| Standard InCHIKey | YKDNTEQLKGYZHT-JSAIFSMWSA-N |
| External Identifiers | ChEMBL [CHEMBL450376]; PubChem [9918701]; |
| Reference of Component-Ingredient Pair | 25709710 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5238
Formula: C22H30O4
Ingredient ID: TCMC5238
| Common Name | Palbinone |
| IUPAC Name | (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione |
| Canonical SMILES | O=C1C(=C2[C@](C1=O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H](C3(C)C)O)O |
| Standard InCHI | InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1 |
| Standard InCHIKey | KIAKLFLISZCITK-PPAUHQMUSA-N |
| External Identifiers | ChEMBL [CHEMBL575924]; PubChem [9841735]; |
| Reference of Component-Ingredient Pair | 23595773 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5012
Formula: C28H33O16
Ingredient ID: TCMC5012
| Common Name | Peonin |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Canonical SMILES | OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C28H33O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-38H,8-9H2,1H3/q+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1 |
| Standard InCHIKey | LPZOQGYLXMWWMM-DPOJTEBASA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5488811]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4900
Formula: C27H24O18
Ingredient ID: TCMC4900
| Common Name | 1,2,3-Tri-O-Galloyl-Β-D-Glucose |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate |
| Canonical SMILES | OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O |
| Standard InCHI | InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 |
| Standard InCHIKey | MACFXELYCBWKGT-VFTFQOQOSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5322038]; |
| Reference of Component-Ingredient Pair | 28589255 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4827
Formula: C34H24O22
Ingredient ID: TCMC4827
| Common Name | Pedunculagin |
| IUPAC Name | (1R,2S,19R,20R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone |
| Canonical SMILES | O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O |
| Standard InCHI | InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34-/m1/s1 |
| Standard InCHIKey | IYMHVUYNBVWXKH-MMQHQYPESA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5320441]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4417
Formula: C5H11NO3
Ingredient ID: TCMC4417
| Common Name | L-Α-Amino-Δ-Hydroxyvaleric Acid |
| IUPAC Name | (2S)-2-amino-5-hydroxypentanoic acid |
| Canonical SMILES | [O-]C(=O)[C@@H]([NH3+])CCCO |
| Standard InCHI | InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1 |
| Standard InCHIKey | CZWARROQQFCFJB-BYPYZUCNSA-N |
| External Identifiers | ChEMBL [CHEMBL495224]; PubChem [5287587]; |
| Reference of Component-Ingredient Pair | 22639601 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4342
Formula: C22H28O5
Ingredient ID: TCMC4342
| Common Name | Pyrethrin Ii |
| IUPAC Name | [(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate |
| Canonical SMILES | C=C/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)C |
| Standard InCHI | InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 |
| Standard InCHIKey | VJFUPGQZSXIULQ-XIGJTORUSA-N |
| External Identifiers | ChEMBL [CHEMBL2270705]; PubChem [5281555]; |
| Reference of Component-Ingredient Pair | 28590217 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4299
Formula: C21H28O3
Ingredient ID: TCMC4299
| Common Name | Pyrethrin I |
| IUPAC Name | [(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate |
| Canonical SMILES | C=C/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C |
| Standard InCHI | InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 |
| Standard InCHIKey | ROVGZAWFACYCSP-VUMXUWRFSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5281045]; |
| Reference of Component-Ingredient Pair | 28590217 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4208
Formula: C21H34O10
Ingredient ID: TCMC4208
| Common Name | Z-1S,5R-Β-Pinen-10-Yl-Β-Vicianoside |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol |
| Canonical SMILES | CO[C@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)/C(=C/1CCC2CC1C2(C)C)/O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O |
| Standard InCHI | InChI=1S/C21H34O10/c1-21(2)8-4-5-9(10(21)6-8)17(30-20-15(26)12(23)11(22)7-29-20)18-14(25)13(24)16(27)19(28-3)31-18/h8,10-16,18-20,22-27H,4-7H2,1-3H3/b17-9-/t8?,10?,11-,12-,13-,14-,15+,16+,18+,19-,20-/m0/s1 |
| Standard InCHIKey | QIJSFUZTJUWHOM-GAHLHGJXSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [3036428]; |
| Reference of Component-Ingredient Pair | 16508199 |
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: TCMC3961
Formula: C27H24O18
Ingredient ID: TCMC3961
| Common Name | 1,3,6-Trigalloyl-Β-D-Glucose |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Canonical SMILES | O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O |
| Standard InCHI | InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 |
| Standard InCHIKey | RNKMOGIPOMVCHO-SJMVAQJGSA-N |
| External Identifiers | ChEMBL [CHEMBL389895]; PubChem [452707]; |
| Reference of Component-Ingredient Pair | 28843594 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3934
Formula: C14H16O10
Ingredient ID: TCMC3934
| Common Name | 3-O-Galloyl Quinic Acid |
| IUPAC Name | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Canonical SMILES | O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)[O-] |
| Standard InCHI | InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/p-1/t8-,9-,11-,14+/m1/s1 |
| Standard InCHIKey | LDPLFHGGZNSKDS-FTBFGRRBSA-M |
| External Identifiers | ChEMBL [CHEMBL3233512]; PubChem [442988]; |
| Reference of Component-Ingredient Pair | 21853132 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3610
Formula: C23H28O11
Ingredient ID: TCMC3610
| Common Name | Albiflorin |
| IUPAC Name | [4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate |
| Canonical SMILES | OC[C@H]1O[C@@H](OC23CC4C3(COC(=O)c3ccccc3)C(=O)OC2(C)CC4O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13?,14-,15-,16+,17-,19+,21?,22?,23?/m1/s1 |
| Standard InCHIKey | QQUHMASGPODSIW-RPLHGOISSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [162355]; |
| Reference of Component-Ingredient Pair | 28933095 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3524
Formula: C15H30O2
Ingredient ID: TCMC3524
| Common Name | 13-Methyl Tetradecanoic Acid |
| IUPAC Name | 13-methyltetradecanoic acid |
| Canonical SMILES | CC(CCCCCCCCCCCC(=O)[O-])C |
| Standard InCHI | InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 |
| Standard InCHIKey | ZOCYQVNGROEVLU-UHFFFAOYSA-M |
| External Identifiers | ChEMBL [CHEMBL495851]; PubChem [151014]; |
| Reference of Component-Ingredient Pair | 21656813 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3497
Formula: C17H18O6
Ingredient ID: TCMC3497
| Common Name | Paeoniflorigenone |
| IUPAC Name | [(1S,3R,6S,8S,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate |
| Canonical SMILES | O=C(c1ccccc1)OC[C@H]1[C@H]2O[C@]3([C@@](O2)(C[C@@H]1C(=O)C3)O)C |
| Standard InCHI | InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12+,15-,16+,17-/m0/s1 |
| Standard InCHIKey | BANPEMKDTXIFRE-GMKCAIKYSA-N |
| External Identifiers | ChEMBL [CHEMBL1077668]; PubChem [133475]; |
| Reference of Component-Ingredient Pair | 28317437 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3368
Formula: C23H28O12
Ingredient ID: TCMC3368
| Common Name | Oxypaeoniflorin |
| IUPAC Name | [(2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)C3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19?,20+,21+,22-,23+/m1/s1 |
| Standard InCHIKey | FCHVXNVDFYXLIL-XUKLQFQFSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [99650]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3257
Formula: C41H28O26
Ingredient ID: TCMC3257
| Common Name | Casuarictin |
| IUPAC Name | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate |
| Canonical SMILES | O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O |
| Standard InCHI | InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1 |
| Standard InCHIKey | SWRFKGRMQVLMKA-JIZJWZDPSA-N |
| External Identifiers | ChEMBL [CHEMBL446979]; PubChem [73644]; |
| Reference of Component-Ingredient Pair | 26495653 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3246
Formula: C23H28O11
Ingredient ID: TCMC3246
| Common Name | Paeonioflorin |
| IUPAC Name | [(1R,2S,3R,5R,6S,8R)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@]2(C)C[C@@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20-,21+,22+,23+/m1/s1 |
| Standard InCHIKey | YKRGDOXKVOZESV-MRPXEQBUSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [73358]; |
| Reference of Component-Ingredient Pair | 22674837 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3245
Formula: C27H22O18
Ingredient ID: TCMC3245
| Common Name | Strictinin |
| IUPAC Name | [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate |
| Canonical SMILES | O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O |
| Standard InCHI | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1 |
| Standard InCHIKey | FYIJLTSMNXUNLT-CXQFPWCTSA-N |
| External Identifiers | ChEMBL [CHEMBL504212]; PubChem [73330]; |
| Reference of Component-Ingredient Pair | 28911609 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3233
Formula: C35H60O6
Ingredient ID: TCMC3233
| Common Name | Alexandrin,Daucosterol,Eleutheroside A |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S)-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](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(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-QYDWNGEASA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [71628]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH109 | Pulsatilla chinensis | Bai Tou Weng | 白头翁 |
| TCMH193 | Psoralea corylifolia | Bu Gu Zhi | 补骨脂 |
| TCMH206 | Fructus xanthii sibirici | Cang Er Zi | 苍耳子 |
| TCMH2684 | Ardisia crenata | Zhu Sha Gen | 朱砂根 |
| TCMH287 | Clematidis armandii caulis | Chuan Mu Tong | 川木通 |
| TCMH327 | Eleutherococcus senticosus | Ci Wu Jia | 刺五加 |
| TCMH37 | Smilax china | Ba Qia | 菝葜 |
| TCMH385 | Sargentodoxa cuneata | Da Xue Teng | 大血藤 |
| TCMH387 | Callicarpa macrophylla | Da Ye Zi Zhu | 大叶紫珠 |
Showing 1 to 10 of 14 entries
Ingredient ID: TCMC3
Formula: C15H14O6
Ingredient ID: TCMC3
| Common Name | (-)-Catechin |
| IUPAC Name | (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Canonical SMILES | Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O |
| Standard InCHI | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 |
| Standard InCHIKey | PFTAWBLQPZVEMU-HIFRSBDPSA-N |
| External Identifiers | ChEMBL [CHEMBL200715]; PubChem [73160]; |
| Reference of Component-Ingredient Pair | 22953911 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1033 | Centella asiatica | Ji Xue Cao | 积雪草 |
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH105 | Paeonia lactiflora | Bai Shao Gan Jin Gao | 白芍干浸膏 |
| TCMH1090 | Brassica juncea | Jie Zi | 芥子 |
| TCMH1117 | Rhizoma fagopyri cymosi | Jin Qiao Mai | 金荞麦 |
| TCMH1133 | Rosa laevigata | Jin Ying Zi | 金樱子 |
| TCMH1134 | Rosa laevigata | Jin Ying Zi Rou | 金樱子肉 |
| TCMH1135 | Rosa laevigata | Jin Ying Zi Ti Qu Ye | 金樱子提取液 |
| TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
| TCMH1275 | Nelumbo nucifera | Lian Zi | 莲子 |
Showing 1 to 10 of 90 entries
Ingredient ID: TCMC2834
Formula: C7H6O2
Ingredient ID: TCMC2834
| Common Name | Benzoic Acid |
| IUPAC Name | benzoic acid |
| Canonical SMILES | [O-]C(=O)c1ccccc1 |
| Standard InCHI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 |
| Standard InCHIKey | WPYMKLBDIGXBTP-UHFFFAOYSA-M |
| External Identifiers | ChEMBL [CHEMBL541]; PubChem [243]; |
| Reference of Component-Ingredient Pair | 29968805 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH240 | Plantago depressa | Che Qian Cao | 车前草 |
| TCMH25 | Styrax benzoin | An Xi Xiang | 安息香 |
| TCMH258 | Paeonia obovata | Chi Shao | 赤芍 |
| TCMH2697 | Rhizoma panacis majoris | Zhu Zi Shen | 珠子参 |
| TCMH430 | Canavalia gladiata | Dao Dou | 刀豆 |
Showing 1 to 6 of 6 entries
Ingredient ID: TCMC1826
Formula: C9H10O3
Ingredient ID: TCMC1826
| Common Name | Paeonol |
| IUPAC Name | 1-(2-hydroxy-4-methoxyphenyl)ethanone |
| Canonical SMILES | COc1ccc(c(c1)O)C(=O)C |
| Standard InCHI | InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 |
| Standard InCHIKey | UILPJVPSNHJFIK-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL1079227]; PubChem [11092]; |
| Reference of Component-Ingredient Pair | 21201807 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1005 | Cannabis sativa | Huo Ma Ren | 火麻仁 |
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH105 | Paeonia lactiflora | Bai Shao Gan Jin Gao | 白芍干浸膏 |
| TCMH114 | Platycladus orientalis | Bai Ye | 柏叶 |
| TCMH130 | Pinellia ternata | Ban Xia | 半夏 |
| TCMH131 | Pinellia ternata | Ban Xia Qu | 半夏曲 |
| TCMH1409 | Cannabis sativa | Ma Ren | 麻仁 |
| TCMH1469 | Flos mume | Mei Hua | 梅花 |
| TCMH1513 | Paeonia moutan | Mu Dan Pi | 牡丹皮 |
| TCMH1531 | Akebia quinata | Mu Tong | 木通 |
Showing 1 to 10 of 35 entries
Ingredient ID: TCMC1825
Formula: C23H28O11
Ingredient ID: TCMC1825
| Common Name | Paeoniflorin |
| IUPAC Name | n.a. |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@]23C[C@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1 |
| Standard InCHIKey | YKRGDOXKVOZESV-QYDSDWLYSA-N |
| External Identifiers | ChEMBL [CHEMBL1078549]; PubChem [46882877]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1624
Formula: C34H24O22
Ingredient ID: TCMC1624
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O |
| Standard InCHI | InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1 |
| Standard InCHIKey | CHBITXAMNKHJCR-VGYCLGPVSA-N |
| External Identifiers | ChEMBL [CHEMBL488110]; PubChem [10417809]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH104 | Paeonia lactiflora | Bai Shao | 白芍 |
| TCMH105 | Paeonia lactiflora | Bai Shao Gan Jin Gao | 白芍干浸膏 |
| TCMH1121 | Cardiospermum halicacabum | Jin Si Ku Lian | 金丝苦楝 |
| TCMH1939 | Combretum indicum | Shi Jun Zi Ren | 使君子仁 |
| TCMH1943 | Punica granatum | Shi Liu | 石榴 |
| TCMH1944 | Punica granatum | Shi Liu Pi | 石榴皮 |
| TCMH1945 | Punica granatum | Shi Liu Zi | 石榴子 |
| TCMH2050 | Punica granatum | Suan Shi Liu | 酸石榴 |
| TCMH810 | Paeonia albiflora | Hang Shao | 杭芍 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC1624 | C34H24O22 | 784.08 | -7.049 | 2.78 | -2.756 | 10 | 14 | 388.42 | 15 | 6 | 56 | 1 | |
| TCMC1825 | C23H28O11 | Paeoniflorin | 480.16 | -3.3912 | 2.78 | 1.22 | 11 | 5 | 164.37 | 13 | 5 | 34 | 1 |
| TCMC1826 | C9H10O3 | Paeonol | 166.06 | -0.766 | 2.12 | 1.32 | 1 | 1 | 46.53 | 5 | 1 | 12 | 0 |
| TCMC2834 | C7H6O2 | Benzoic Acid | 121.0289544 | -0.9176 | 2.01 | 2.185 | 2 | 0 | 40.13 | 1 | 1 | 9 | 0 |
| TCMC3 | C15H14O6 | (-)-Catechin | 290.08 | -2.494 | 2.45 | 0.406 | 1 | 5 | 110.38 | 6 | 3 | 21 | 0 |
| TCMC3233 | C35H60O6 | Alexandrin,Daucosterol,Eleutheroside A | 576.4389896 | -0.4469 | 4.65 | 10.487 | 6 | 4 | 99.38 | 9 | 5 | 41 | 1 |
| TCMC3245 | C27H22O18 | Strictinin | 634.0806139 | -5.5485 | 2.45 | -1.35 | 9 | 11 | 310.66 | 3 | 5 | 45 | 1 |
| TCMC3246 | C23H28O11 | Paeonioflorin | 480.1631617 | -3.3912 | 2.78 | 1.22 | 11 | 5 | 164.37 | 7 | 5 | 34 | 1 |
| TCMC3257 | C41H28O26 | Casuarictin | 936.086881 | -7.5719 | 3.11 | -0.967 | 11 | 15 | 444.18 | 3 | 8 | 67 | 2 |
| TCMC3368 | C23H28O12 | Oxypaeoniflorin | 496.1580763 | -3.8515 | 2.67 | -0.376 | 11 | 6 | 184.6 | 7 | 5 | 35 | 2 |
Showing 1 to 10 of 41 entries
Download Data
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