Description of the Component
Component ID |
TCMH2335 |
Latin Name |
Hemerocallis fulva |
English Name |
Orange daylily |
Chinese Pinyin Name |
Xuan Cao Gen |
中文名 |
萱草根 |
TCM Properties |
|
TCM Meridians |
|
Therapeutic Class English |
|
Therapeutic Class Chinese |
|
Functions |
|
Toxicity |
NA |
Geo-authentic habitats (道地产区) |
NA |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
PLCHA178-08 |
Barcode Source |
BOLDSYSTEMS |
Targeted Human Proteins by the Ingredient of Component
| Target ID | Gene Symbol | Target Name | Target Class | Uniprot ID |
|---|---|---|---|---|
| TCMT1 | EHMT2 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Transferase | Q96KQ7 |
| TCMT11 | HIF1A | Hypoxia-inducible factor 1 alpha | Transcription factor | Q16665 |
| TCMT131 | ACHE | Acetylcholinesterase | Hydrolase | P22303 |
| TCMT132 | BCHE | Butyrylcholinesterase | Hydrolase | P06276 |
| 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 |
Showing 1 to 10 of 36 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1462 | Streptococcus mutans |
| TCMT1464 | Hepatitis B virus |
| TCMT1465 | Entamoeba histolytica |
Showing 1 to 3 of 3 entries
Ingredient Structrues
Ingredient ID: TCMC912
Formula: C15H10O4
Ingredient ID: TCMC912
| Common Name | Chrysophanol |
| IUPAC Name | 1,8-dihydroxy-3-methylanthracene-9,10-dione |
| Canonical SMILES | Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 |
| Standard InCHI | InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 |
| Standard InCHIKey | LQGUBLBATBMXHT-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL41092]; PubChem [10208]; |
| Reference of Component-Ingredient Pair | 29045746 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1199 | Cassia tora | Jue Ming Zi | 决明子 |
| TCMH130 | Pinellia ternata | Ban Xia | 半夏 |
| TCMH131 | Pinellia ternata | Ban Xia Qu | 半夏曲 |
| TCMH1343 | Aloe vera | Lu Hui | 芦荟 |
| TCMH1490 | Aster tataricus | Mi Zi Wan | 蜜紫菀 |
| TCMH1584 | Achyranthes bidentata | Niu Teng | 牛藤 |
| TCMH1588 | Achyranthes bidentata | Niu Xi | 牛膝 |
| TCMH1589 | Rumex patientia | Niu Xi Xi | 牛西西 |
| TCMH1677 | Pinellia ternata | Qing Ban Xia | 清半夏 |
| TCMH182 | Areca catechu | Bing Lang | 槟榔 |
Showing 1 to 10 of 34 entries
Ingredient ID: TCMC824
Formula: C30H48O3
Ingredient ID: TCMC824
| Common Name | Boswellic Acid |
| IUPAC Name | (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid |
| Canonical SMILES | C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C |
| Standard InCHI | InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1 |
| Standard InCHIKey | NBGQZFQREPIKMG-PONOSELZSA-N |
| External Identifiers | ChEMBL [CHEMBL267225]; PubChem [168928]; |
| Reference of Component-Ingredient Pair | 29316908 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC663
Formula: C15H10O5
Ingredient ID: TCMC663
| Common Name | Aloe-Emodin |
| IUPAC Name | 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione |
| Canonical SMILES | OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 |
| Standard InCHI | InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 |
| Standard InCHIKey | YDQWDHRMZQUTBA-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL40275]; PubChem [10207]; |
| Reference of Component-Ingredient Pair | 24854283 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1199 | Cassia tora | Jue Ming Zi | 决明子 |
| TCMH1343 | Aloe vera | Lu Hui | 芦荟 |
| TCMH1519 | Oroxylum indicum | Mu Hu Die | 木蝴蝶 |
| TCMH1589 | Rumex patientia | Niu Xi Xi | 牛西西 |
| TCMH1965 | Rheum palmatum | Shu Da Huang | 熟大黄 |
| TCMH2087 | Grangea maderaspatana | Tian Ji Huang | 田基黄 |
| TCMH2335 | Hemerocallis fulva | Xuan Cao Gen | 萱草根 |
| TCMH2445 | Cassia angustifolia | Yang Xie | 洋泻 |
| TCMH2505 | Siphonostegia chinensis | Yin Xing Cao | 阴行草 |
| TCMH363 | Rheum officinale | Da Huang | 大黄 |
Showing 1 to 10 of 16 entries
Ingredient ID: TCMC255
Formula: C15H12O4
Ingredient ID: TCMC255
| Common Name | 1,8-Dihydroxy-3-Methyl-4A,9A-Dihydroanthracene-9,10-Dione |
| IUPAC Name | 1,8-dihydroxy-3-methyl-4a,9a-dihydroanthracene-9,10-dione |
| Canonical SMILES | CC1=CC2C(C(=C1)O)C(=O)c1c(C2=O)cccc1O |
| Standard InCHI | InChI=1S/C15H12O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,9,13,16-17H,1H3 |
| Standard InCHIKey | RJOOIZGQOJJWMS-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL443640]; PubChem [24867638]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1199 | Cassia tora | Jue Ming Zi | 决明子 |
| TCMH1343 | Aloe vera | Lu Hui | 芦荟 |
| TCMH1584 | Achyranthes bidentata | Niu Teng | 牛藤 |
| TCMH1588 | Achyranthes bidentata | Niu Xi | 牛膝 |
| TCMH1589 | Rumex patientia | Niu Xi Xi | 牛西西 |
| TCMH1657 | Radix moghaniae philippinensis | Qian Jin Ba | 千斤拔 |
| TCMH1904 | Radix et rhizoma rhei | Sheng Jin Wen | 生锦纹 |
| TCMH1905 | Radix et rhizoma rhei | Sheng Jun | 生军 |
| TCMH1963 | Caulis polygoni multiflori | Shou Wu Teng | 首乌藤 |
| TCMH1965 | Rheum palmatum | Shu Da Huang | 熟大黄 |
Showing 1 to 10 of 27 entries
Ingredient ID: TCMC203
Formula: C49H76O19
Ingredient ID: TCMC203
| Common Name | [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6R)-4-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Methyloxan-3-Yl]Oxy-2-Methyloxan-3-Yl]Oxy-2-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-4-Yl] Acetate |
| IUPAC Name | [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3/t22-,23-,24-,27-,28+,29-,30+,31-,32+,33+,34+,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 |
| Standard InCHIKey | YFGQJKBUXPKSAW-YSTAXILLSA-N |
| External Identifiers | ChEMBL [CHEMBL3391717]; PubChem [10819737]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2014
Formula: C15H8O6
Ingredient ID: TCMC2014
| Common Name | Rhein |
| IUPAC Name | 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid |
| Canonical SMILES | Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O |
| Standard InCHI | InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) |
| Standard InCHIKey | FCDLCPWAQCPTKC-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL418068]; PubChem [10168]; |
| Reference of Component-Ingredient Pair | 26185519 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1199 | Cassia tora | Jue Ming Zi | 决明子 |
| TCMH1343 | Aloe vera | Lu Hui | 芦荟 |
| TCMH1782 | Ruta graveolens | San Ya Ku | 三桠苦 |
| TCMH1965 | Rheum palmatum | Shu Da Huang | 熟大黄 |
| TCMH2087 | Grangea maderaspatana | Tian Ji Huang | 田基黄 |
| TCMH2244 | Prunella vulgaris | Xia Ku Cao | 夏枯草 |
| TCMH2335 | Hemerocallis fulva | Xuan Cao Gen | 萱草根 |
| TCMH2562 | Ruta graveolens | Yun Xiang Jin Gao | 芸香浸膏 |
| TCMH363 | Rheum officinale | Da Huang | 大黄 |
| TCMH365 | Rheum officinale | Da Huang Jin Gao | 大黄浸膏 |
Showing 1 to 10 of 18 entries
Ingredient ID: TCMC1965
Formula: C21H20O9
Ingredient ID: TCMC1965
| 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 |
Occurrence of the ingredient across TCM components
| 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 |
Showing 1 to 10 of 16 entries
Ingredient ID: TCMC1794
Formula: C7H8O2
Ingredient ID: TCMC1794
| Common Name | Orcinol |
| IUPAC Name | 5-methylbenzene-1,3-diol |
| Canonical SMILES | Cc1cc(O)cc(c1)O |
| Standard InCHI | InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 |
| Standard InCHIKey | OIPPWFOQEKKFEE-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL110059]; PubChem [10436]; |
| Reference of Component-Ingredient Pair | 22368400 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1437 | Rhododendron dauricum | Man Shan Hong | 满山红 |
| TCMH1589 | Rumex patientia | Niu Xi Xi | 牛西西 |
| TCMH2256 | Curculigo orchioides | Xian Mao | 仙茅 |
| TCMH2335 | Hemerocallis fulva | Xuan Cao Gen | 萱草根 |
| TCMH2506 | Ginkgo biloba | Yin Xing Ye | 银杏叶 |
| TCMH60 | Ginkgo biloba | Bai Guo | 白果 |
| TCMH61 | Ginkgo biloba | Bai Guo Ren | 白果仁 |
Showing 1 to 7 of 7 entries
Ingredient ID: TCMC1612
Formula: C22H25NO6
Ingredient ID: TCMC1612
| Common Name | N-(1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5H-Benzo[A]Heptalen-7-Yl)Acetamide |
| IUPAC Name | N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide |
| Canonical SMILES | COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)N=C(O)C)OC |
| Standard InCHI | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) |
| Standard InCHIKey | IAKHMKGGTNLKSZ-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL87]; PubChem [2833]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1460
Formula: C49H76O20
Ingredient ID: TCMC1460
| Common Name | Lanatoside C |
| IUPAC Name | [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 |
| Standard InCHIKey | JAYAGJDXJIDEKI-PTGWOZRBSA-N |
| External Identifiers | ChEMBL [CHEMBL506569]; PubChem [656630]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1253
Formula: C41H64O14
Ingredient ID: TCMC1253
| Common Name | Gitoxin |
| IUPAC Name | 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Canonical SMILES | O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O |
| Standard InCHI | InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
| Standard InCHIKey | LKRDZKPBAOKJBT-CNPIRKNPSA-N |
| External Identifiers | ChEMBL [CHEMBL109317]; PubChem [91540]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1043
Formula: C41H64O14
Ingredient ID: TCMC1043
| Common Name | Digoxin |
| IUPAC Name | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Canonical SMILES | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O |
| Standard InCHI | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 |
| Standard InCHIKey | LTMHDMANZUZIPE-PUGKRICDSA-N |
| External Identifiers | ChEMBL [CHEMBL1751]; PubChem [2724385]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1042
Formula: C41H64O13
Ingredient ID: TCMC1042
| Common Name | Digitoxin |
| IUPAC Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Canonical SMILES | O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O |
| Standard InCHI | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
| Standard InCHIKey | WDJUZGPOPHTGOT-XUDUSOBPSA-N |
| External Identifiers | ChEMBL [CHEMBL254219]; PubChem [441207]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC1018
Formula: C47H74O19
Ingredient ID: TCMC1018
| Common Name | Deslanoside |
| IUPAC Name | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1 |
| Standard InCHIKey | OBATZBGFDSVCJD-LALPQLPRSA-N |
| External Identifiers | ChEMBL [CHEMBL1614]; PubChem [28620]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC1018 | C47H74O19 | Deslanoside | 942.48 | -5.4251 | 4.54 | 0.637 | 19 | 9 | 282.21 | 24 | 9 | 66 | 2 |
| TCMC1042 | C41H64O13 | Digitoxin | 764.43 | -3.1051 | 4.54 | 3.415 | 13 | 5 | 182.83 | 17 | 8 | 54 | 1 |
| TCMC1043 | C41H64O14 | Digoxin | 780.43 | -3.6782 | 4.43 | 2.174 | 14 | 6 | 203.06 | 18 | 8 | 55 | 2 |
| TCMC1253 | C41H64O14 | Gitoxin | 780.43 | -3.8714 | 4.43 | 2.385 | 14 | 6 | 203.06 | 18 | 8 | 55 | 2 |
| TCMC1460 | C49H76O20 | Lanatoside C | 984.49 | -5.046 | 4.65 | 1.377 | 20 | 8 | 288.28 | 26 | 9 | 69 | 3 |
| TCMC1612 | C22H25NO6 | N-(1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5H-Benzo[A]Heptalen-7-Yl)Acetamide | 399.17 | -0.4721 | 3.11 | 1.463 | 4 | 1 | 86.58 | 11 | 3 | 29 | 0 |
| TCMC1794 | C7H8O2 | Orcinol | 124.05 | -0.2786 | 2.01 | 1.193 | 0 | 2 | 40.46 | 3 | 1 | 9 | 0 |
| TCMC1965 | C21H20O9 | Puerarin | 416.11 | -3.823 | 2.78 | 0.4 | 6 | 6 | 156.91 | 9 | 4 | 30 | 1 |
| TCMC2014 | C15H8O6 | Rhein | 284.03 | -1.688 | 2.45 | 0.541 | 4 | 3 | 111.9 | 4 | 3 | 21 | 0 |
| TCMC203 | C49H76O19 | [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6R)-4-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Methyloxan-3-Yl]Oxy-2-Methyloxan-3-Yl]Oxy-2-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-4-Yl] Acetate | 968.5 | -4.4729 | 4.76 | 2.618 | 19 | 7 | 268.05 | 25 | 9 | 68 | 3 |
Showing 1 to 10 of 14 entries
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