Description of the Component
Component ID |
TCMH834 |
Latin Name |
Semen glycine max |
English Name |
Black bean |
Chinese Pinyin Name |
Hei Dou |
中文名 |
黑豆 |
TCM Properties |
Mild,Sweet |
TCM Meridians |
Spleen,Kidney |
Therapeutic Class English |
|
Therapeutic Class Chinese |
|
Functions |
|
Toxicity |
NA |
Geo-authentic habitats (道地产区) |
NA |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
ITSAJ4675-14 |
Barcode Source |
BOLDSYSTEMS |
TCM Prescriptions with the Component
| Prescription ID | Prescription English Name | Prescription Chinese Name |
|---|---|---|
| TCMF1403 | Qingning Pills | 清宁丸 |
| TCMF2525 | Qingning Pills | 清宁丸 |
| TCMF2532 | Red Jujube and Black Bean Decoction | |
| TCMF3532 | Gu Xian Tablets | 骨仙片 |
| TCMF3599 | Gan Shen An Syrup | 肝肾安糖浆 |
| TCMF3861 | Fu Ke Hui Sheng Pills | 妇科回生丸 |
| TCMF3963 | Bu Shen Yang Xue Pills | 补肾养血丸 |
| TCMF4154 | Jian Pi Bu Xue Infusion | 健脾补血冲剂 |
| TCMF4198 | Kang Shuai Ling Ointment | 抗衰灵膏 |
| TCMF4319 | He Luo Shu Gan Capsules | 和络舒肝胶囊 |
Showing 1 to 10 of 38 entries
Targeted Human Proteins by the Ingredient of Component
| Target ID | Gene Symbol | Target Name | Target Class | Uniprot ID |
|---|---|---|---|---|
| No data available in table | ||||
Showing 0 to 0 of 0 entries
Targeted Pathogenic Microbes by the Ingredient of Component
Ingredient Structrues
Ingredient ID: TCMC7249
Formula: C48H78O19
Ingredient ID: TCMC7249
| Common Name | Soyasaponin A3 |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O)O)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/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/p-1/t20-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 |
| Standard InCHIKey | NQGDGFITHGCDAO-ULCPARNTSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [101987000]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC7000
Formula: C21H22O5
Ingredient ID: TCMC7000
| Common Name | Glyceollin Iv |
| IUPAC Name | (6aS,11aS)-3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol |
| Canonical SMILES | COc1cc2OC[C@@]3([C@H](c2cc1CC=C(C)C)Oc1c3ccc(c1)O)O |
| Standard InCHI | InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1 |
| Standard InCHIKey | WOKIXZBYDPTMJD-LEWJYISDSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [92470518]; |
| Reference of Component-Ingredient Pair | 25296697 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6987
Formula: C48H78O19
Ingredient ID: TCMC6987
| Common Name | Soyasaponin V |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]([C@@]2(C)CO)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](CO)[C@H]([C@@H]([C@H]1O)O)O |
| Standard InCHI | InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/p-1/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 |
| Standard InCHIKey | WFRQIKSNAYYUJZ-BKQVBUAGSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [91973815]; |
| Reference of Component-Ingredient Pair | 10423561 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6753
Formula: C31H52O3
Ingredient ID: TCMC6753
| Common Name | Soyasapogenol D |
| IUPAC Name | (3S,4S,4aR,6aR,6bS,8aR,9R,14aR,14bR)-4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol |
| Canonical SMILES | CO[C@@H]1CC(C)(C)CC2=C3[C@](CC[C@@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CC[C@@H]([C@]2(C)CO)O |
| Standard InCHI | InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1 |
| Standard InCHIKey | JAQZKPHHLRTVCY-ZHRKTGFNSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [46173903]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6464
Formula: C53H86O24
Ingredient ID: TCMC6464
| Common Name | Soyasaponin A2 |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Canonical SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@@H]2[C@H](O)C(C)(C)C[C@@H]3[C@@]2(C)CC[C@@]2(C3=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H]([C@]2(C)CO)O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/p-1/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,42+,44-,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1 |
| Standard InCHIKey | QSWYVJWAKZGGIL-HNZPYRTBSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [21626405]; |
| Reference of Component-Ingredient Pair | 7882322 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6372
Formula: C20H18O5
Ingredient ID: TCMC6372
| Common Name | Hydroxyphaseollin |
| IUPAC Name | (2S,11S)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaene-2,7-diol |
| Canonical SMILES | Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)O |
| Standard InCHI | InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-5-14-17(12)24-18-13-4-3-11(21)9-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 |
| Standard InCHIKey | LPBAKOAUSJMTEN-AZUAARDMSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [21155923]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6001
Formula: C30H48O3
Ingredient ID: TCMC6001
| Common Name | Soyasapogenol E |
| IUPAC Name | (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one |
| 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(CC1=O)(C)C)C)C)C |
| Standard InCHI | InChI=1S/C30H48O3/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)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 |
| Standard InCHIKey | FNRBOAGVUNHDIL-LMZUXBMISA-N |
| External Identifiers | ChEMBL [CHEMBL490989]; PubChem [13632872]; |
| Reference of Component-Ingredient Pair | 10552628 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5959
Formula: C30H50O4
Ingredient ID: TCMC5959
| Common Name | Soyasapogenol A |
| IUPAC Name | (3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol |
| 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]([C@H]1O)O)(C)C)C)C)C |
| Standard InCHI | InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 |
| Standard InCHIKey | CDDWAYFUFNQLRZ-KJVHGCRFSA-N |
| External Identifiers | ChEMBL [CHEMBL1762006]; PubChem [12442849]; |
| Reference of Component-Ingredient Pair | 12428942 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5448
Formula: C43H87NO5
Ingredient ID: TCMC5448
| Common Name | Soyasphingosine A |
| IUPAC Name | (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]pentacosanamide |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O |
| Standard InCHI | InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)/t39-,40+,41+,42-/m0/s1 |
| Standard InCHIKey | YADUGDLSXPPFIP-YIEWKAQUSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [10580558]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5336
Formula: C42H85NO5
Ingredient ID: TCMC5336
| Common Name | Soyasphingosine B |
| IUPAC Name | (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O |
| Standard InCHI | InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1 |
| Standard InCHIKey | ZFUXWVVVWGWGPQ-QLLOZFISSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [10212035]; |
| Reference of Component-Ingredient Pair | 16261518 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4591
Formula: C16H12O5
Ingredient ID: TCMC4591
| Common Name | Glycitein |
| IUPAC Name | 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one |
| Canonical SMILES | COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O |
| Standard InCHI | InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 |
| Standard InCHIKey | DXYUAIFZCFRPTH-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL513024]; PubChem [5317750]; |
| Reference of Component-Ingredient Pair | 22484990 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4408
Formula: C28H48O
Ingredient ID: TCMC4408
| Common Name | Campesterol,M-Cresol |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 | O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C |
| Standard InCHI | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 |
| Standard InCHIKey | SGNBVLSWZMBQTH-ZRUUVFCLSA-N |
| External Identifiers | ChEMBL [CHEMBL485421]; PubChem [5283637]; |
| Reference of Component-Ingredient Pair | 28357621 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
| TCMH1343 | Aloe vera | Lu Hui | 芦荟 |
| TCMH1721 | Panax ginseng | Ren Shen | 人参 |
| TCMH1797 | Morus alba | Sang Ye | 桑叶 |
| TCMH1845 | Dioscorea batatas | Shan Yao | 山药 |
| TCMH700 | Drynaria fortunei | Gu Sui Bu | 骨碎补 |
| TCMH834 | Semen glycine max | Hei Dou | 黑豆 |
| TCMH949 | Phellodendron amurense | Huang Bai | 黄柏 |
| TCMH986 | Scutellaria baicalensis | Huang Qin | 黄芩 |
Showing 1 to 9 of 9 entries
Ingredient ID: TCMC4372
Formula: C20H16O5
Ingredient ID: TCMC4372
| Common Name | Sojagol |
| IUPAC Name | 7-hydroxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5(10),6,8,14(19),20-heptaen-3-one |
| Canonical SMILES | Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc1c2CCC(O1)(C)C |
| Standard InCHI | InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3 |
| Standard InCHIKey | GSAVLDZAGYKJSO-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5281809]; |
| Reference of Component-Ingredient Pair | 24493455 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4331
Formula: C21H20O10
Ingredient ID: TCMC4331
| 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 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4324
Formula: C29H48O
Ingredient ID: TCMC4324
| Common Name | Stigmasterol |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-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)/C=C/[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/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Standard InCHIKey | HCXVJBMSMIARIN-KEJCWXRGSA-N |
| External Identifiers | ChEMBL [CHEMBL400247]; PubChem [5281330]; |
| Reference of Component-Ingredient Pair | 24242815 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| 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 |
| TCMH1376 | Trachelospermum jasminoides | Luo Shi Teng | 络石藤 |
| TCMH1423 | Ophiopogon japonicus | Mai Dong | 麦冬 |
| TCMH1499 | Changium smyrnioides | Ming Dang Shen | 明党参 |
| TCMH1531 | Akebia quinata | Mu Tong | 木通 |
| TCMH1533 | Saussurea lappa | Mu Xiang | 木香 |
| TCMH1680 | Sinomenium acutum | Qing Feng Teng | 青风藤 |
| TCMH1721 | Panax ginseng | Ren Shen | 人参 |
Showing 1 to 10 of 37 entries
Ingredient ID: TCMC4247
Formula: C30H48O2
Ingredient ID: TCMC4247
| Common Name | Soyasapogenol C |
| IUPAC Name | (3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol |
| 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=C1)(C)C)C)C)C |
| Standard InCHI | InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 |
| Standard InCHIKey | VNGUCOGHCJHFID-FLZFTVBESA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [3083637]; |
| Reference of Component-Ingredient Pair | US7713942 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4132
Formula: C6H6O6
Ingredient ID: TCMC4132
| Common Name | Cis-Aconitic Acid |
| IUPAC Name | (Z)-prop-1-ene-1,2,3-tricarboxylic acid |
| Canonical SMILES | [O-]C(=O)C/C(=C/C(=O)[O-])/C(=O)[O-] |
| Standard InCHI | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- |
| Standard InCHIKey | GTZCVFVGUGFEME-IWQZZHSRSA-K |
| External Identifiers | ChEMBL [CHEMBL347285]; PubChem [643757]; |
| Reference of Component-Ingredient Pair | 27469509 |
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: TCMC3950
Formula: C21H21O12
Ingredient ID: TCMC3950
| Common Name | Delphinidin-3-Glucoside |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Canonical SMILES | OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Standard InCHI | InChI=1S/C21H21O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-30H,6H2/q+1/t15-,17-,18+,19-,21-/m1/s1 |
| Standard InCHIKey | VWRDVFLIYXFVBQ-PEVLUNPASA-N |
| External Identifiers | ChEMBL [CHEMBL518846]; PubChem [443650]; |
| Reference of Component-Ingredient Pair | 29037704 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3863
Formula: C59H96O29
Ingredient ID: TCMC3863
| Common Name | Soyasaponin A1 |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
| Standard InCHI | InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/p-1/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1 |
| Standard InCHIKey | XFXHYKZIZSNVSQ-TZRAUYBZSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [441950]; |
| Reference of Component-Ingredient Pair | 16503561 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3434
Formula: C48H78O18
Ingredient ID: TCMC3434
| Common Name | Soyasaponin I |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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]([C@@]2(C)CO)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/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 |
| Standard InCHIKey | PTDAHAWQAGSZDD-IOVCITQVSA-M |
| External Identifiers | ChEMBL [CHEMBL511016]; PubChem [122097]; |
| Reference of Component-Ingredient Pair | 17455466 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3408
Formula: C30H50O3
Ingredient ID: TCMC3408
| Common Name | Soyasapogenol B |
| IUPAC Name | (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,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-3,9-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[C@H]1O)(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)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 |
| Standard InCHIKey | YOQAQNKGFOLRGT-UXXABWCISA-N |
| External Identifiers | ChEMBL [CHEMBL1762007]; PubChem [115012]; |
| Reference of Component-Ingredient Pair | 28771341 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC3408 | C30H50O3 | Soyasapogenol B | 458.3759955 | 1.3478 | 4.43 | 8.336 | 3 | 3 | 60.69 | 1 | 5 | 33 | 1 |
| TCMC3434 | C48H78O18 | Soyasaponin I | 941.5109906 | -3.9685 | 4.76 | 3.675 | 18 | 10 | 297.81 | 9 | 8 | 66 | 2 |
| TCMC3863 | C59H96O29 | Soyasaponin A1 | 1267.595902 | -8.0247 | 4.76 | -1.522 | 29 | 17 | 476.34 | 15 | 10 | 88 | 3 |
| TCMC3950 | C21H21O12 | Delphinidin-3-Glucoside | 465.1033011 | -4.2795 | 2.45 | 0.05 | 5 | 9 | 200.53 | 4 | 4 | 33 | 1 |
| TCMC3966 | C29H50O | Sitosterol,Β-Sitosterol | 414.3861662 | 1.3 | 4.54 | 11.595 | 1 | 1 | 20.23 | 6 | 4 | 30 | 1 |
| TCMC4132 | C6H6O6 | Cis-Aconitic Acid | 170.9929628 | -2.5525 | 1.46 | -2.477 | 6 | 0 | 120.39 | 4 | 0 | 12 | 0 |
| TCMC4247 | C30H48O2 | Soyasapogenol C | 440.3654308 | 2.2639 | 4.54 | 9.931 | 2 | 2 | 40.46 | 1 | 5 | 32 | 1 |
| TCMC4324 | C29H48O | Stigmasterol | 412.3705162 | 1.2566 | 4.54 | 11.071 | 1 | 1 | 20.23 | 5 | 4 | 30 | 1 |
| TCMC4331 | C21H20O10 | Genistein 7-Glucoside | 432.1056468 | -3.6021 | 2.67 | -0.228 | 9 | 6 | 156.91 | 4 | 4 | 31 | 1 |
| TCMC4372 | C20H16O5 | Sojagol | 336.0997736 | 0.0525 | 3.11 | 3.543 | 1 | 1 | 68.9 | 0 | 5 | 25 | 0 |
Showing 1 to 10 of 22 entries
Download Data
All data can be downloaded by:→ Selecting data type in the below download table
→ Then click the download button.
