Description of the Component
Component ID |
TCMH2697 |
Latin Name |
Rhizoma panacis majoris |
English Name |
Largeleaf japanese ginseng rhizome |
Chinese Pinyin Name |
Zhu Zi Shen |
中文名 |
珠子参 |
TCM Properties |
|
TCM Meridians |
|
Therapeutic Class English |
|
Therapeutic Class Chinese |
|
Functions |
nourish yin and replenish the lung, promote the flow of qi in collaterals, and arrest bleeding |
Toxicity |
NA |
Geo-authentic habitats (道地产区) |
Yunnan Province |
Reference |
CFDA |
Barcode ID |
|
Barcode Source |
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: TCMC6928
Formula: C47H74O18
Ingredient ID: TCMC6928
| Common Name | Pseudoginsenoside Rt1 |
| IUPAC Name | 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| Canonical SMILES | OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CCC(C4(C)C)OC4OC(C(=O)[O-])C(C(C4OC4OCC(C(C4O)O)O)O)O)C3CC(CC2)(C)C)C)C(C(C1O)O)O |
| Standard InCHI | InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/p-1 |
| Standard InCHIKey | YTPBUIWNJRGZFW-UHFFFAOYSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [73816106]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6851
Formula: C54H92O23
Ingredient ID: TCMC6851
| Common Name | Ginsenoside Rb1 |
| IUPAC Name | 2-[[6-[(2S)-2-[(14R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Canonical SMILES | OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3[C@@]2(C)CCC3[C@@](OC2OC(COC3OC(CO)C(C(C3O)O)O)C(C(C2O)O)O)(CCC=C(C)C)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O |
| Standard InCHI | InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,51?,52?,53-,54+/m1/s1 |
| Standard InCHIKey | GZYPWOGIYAIIPV-DFRIBHHNSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [59070837]; |
| Reference of Component-Ingredient Pair | US7235267 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6701
Formula: C30H48O3
Ingredient ID: TCMC6701
| Common Name | Oleanicacid |
| IUPAC Name | (6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Canonical SMILES | OC1CCC2(C(C1(C)C)CCC1(C2CC=C2[C@@]1(C)CCC1(C2CC(C)(C)CC1)C(=O)[O-])C)C |
| Standard InCHI | InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20?,21?,22?,23?,27?,28-,29?,30?/m1/s1 |
| Standard InCHIKey | MIJYXULNPSFWEK-QFHPIDNASA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [44457814]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6040
Formula: C42H66O14
Ingredient ID: TCMC6040
| Common Name | Chikusetsusaponin Iva |
| IUPAC Name | 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Canonical SMILES | OCC1OC(OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CCC(C4(C)C)OC4OC(C(=O)[O-])C(C(C4O)O)O)C3CC(CC2)(C)C)C)C(C(C1O)O)O |
| Standard InCHI | InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/p-1 |
| Standard InCHIKey | YOSRLTNUOCHBEA-UHFFFAOYSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [13909679]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6002
Formula: C27H30O16
Ingredient ID: TCMC6002
| Common Name | Panasenoside |
| IUPAC Name | 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Canonical SMILES | OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O |
| Standard InCHI | InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 |
| Standard InCHIKey | LKZDFKLGDGSGEO-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL1375795]; PubChem [13647412]; |
| Reference of Component-Ingredient Pair | 25869735 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5978
Formula: C34H58O6
Ingredient ID: TCMC5978
| Common Name | Β-Sitosterol 3-O-Β-D-Glucopyranoside |
| IUPAC Name | 2-[[17-(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-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Canonical SMILES | OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CCC3C(CCC(C(C)C)C)C)C)C2)C)C(C(C1O)O)O |
| Standard InCHI | InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3 |
| Standard InCHIKey | FWNZEKQVBDXWKA-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [12895785]; |
| Reference of Component-Ingredient Pair | US2013160353 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5881
Formula: C48H76O19
Ingredient ID: TCMC5881
| Common Name | Ginsenoside Ro |
| IUPAC Name | 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Canonical SMILES | OCC1OC(OC2C(OC(C(C2O)O)C(=O)[O-])OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)O |
| Standard InCHI | InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1 |
| Standard InCHIKey | NFZYDZXHKFHPGA-UHFFFAOYSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [12302914]; |
| Reference of Component-Ingredient Pair | 26439478 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5332
Formula: C30H50O3
Ingredient ID: TCMC5332
| Common Name | Dammar-20 (22) E, 24-Di-Ene-3Β,6Α,12Β-Triol |
| IUPAC Name | (3S,6S,8R,10R,12R,14R)-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Canonical SMILES | CC(=CC/C=C(/C1CC[C@@]2(C1[C@H](O)CC1[C@@]2(C)C[C@@H](C2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C)C |
| Standard InCHI | InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11+/t20?,21-,22+,23?,24+,25?,26?,28-,29-,30-/m1/s1 |
| Standard InCHIKey | JKPOYAJYRYOGBN-LIOQCCHGSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [10182941]; |
| Reference of Component-Ingredient Pair | US2005113316 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4956
Formula: C29H48O
Ingredient ID: TCMC4956
| Common Name | Stigmasterol |
| IUPAC Name | 17-[(E)-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 | CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(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+ |
| Standard InCHIKey | HCXVJBMSMIARIN-CMDGGOBGSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5364569]; |
| Reference of Component-Ingredient Pair | 11799774 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4955
Formula: C29H46O
Ingredient ID: TCMC4955
| Common Name | 6-Hydroxystigmast-4-En-3-One |
| IUPAC Name | 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Canonical SMILES | CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C |
| Standard InCHI | InChI=1S/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+ |
| Standard InCHIKey | MKGZDUKUQPPHFM-CMDGGOBGSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5364563]; |
| Reference of Component-Ingredient Pair | 7379934 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4381
Formula: C13H20O
Ingredient ID: TCMC4381
| Common Name | Α-Ionone |
| IUPAC Name | (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Canonical SMILES | CC(=O)/C=C/C1C(=CCCC1(C)C)C |
| Standard InCHI | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ |
| Standard InCHIKey | UZFLPKAIBPNNCA-BQYQJAHWSA-N |
| External Identifiers | ChEMBL [CHEMBL472877]; PubChem [5282108]; |
| Reference of Component-Ingredient Pair | 19018595 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4022
Formula: C29H50O
Ingredient ID: TCMC4022
| Common Name | Cholesteryl Acetate |
| IUPAC Name | 3-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Canonical SMILES | CCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C |
| Standard InCHI | InChI=1S/C29H50O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h11,20-21,23-27H,7-10,12-19H2,1-6H3 |
| Standard InCHIKey | HVJCKZFYZWPQOO-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [537290]; |
| Reference of Component-Ingredient Pair | US7015366 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3763
Formula: C28H48O
Ingredient ID: TCMC3763
| Common Name | Campesterol,Sitosterol |
| IUPAC Name | 17-(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 | OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(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 |
| Standard InCHIKey | SGNBVLSWZMBQTH-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [312822]; |
| Reference of Component-Ingredient Pair | 11413487 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3761
Formula: C35H60O6
Ingredient ID: TCMC3761
| Common Name | Daucosterol |
| IUPAC Name | 2-[[17-(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 | CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC1OC(CO)C(C(C1O)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 |
| Standard InCHIKey | NPJICTMALKLTFW-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL197711]; PubChem [296119]; |
| Reference of Component-Ingredient Pair | 11413487 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3754
Formula: C27H42O
Ingredient ID: TCMC3754
| Common Name | 4,6-Cholestadien-3-One |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Canonical SMILES | CC(CCCC(C1CCC2C1(C)CCC1C2C=CC2=CC(=O)CCC12C)C)C |
| Standard InCHI | InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3 |
| Standard InCHIKey | XIWMRKFKSRYSIJ-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [273688]; |
| Reference of Component-Ingredient Pair | US8716479 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3298
Formula: C29H50O
Ingredient ID: TCMC3298
| Common Name | Γ-Sitosterol |
| IUPAC Name | 17-(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 | CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(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 |
| Standard InCHIKey | KZJWDPNRJALLNS-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [86821]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2972
Formula: C10H12O5
Ingredient ID: TCMC2972
| Common Name | 3,4,5-Trimethoxybenzoic Acid |
| IUPAC Name | 3,4,5-trimethoxybenzoic acid |
| Canonical SMILES | COc1cc(cc(c1OC)OC)C(=O)[O-] |
| Standard InCHI | InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/p-1 |
| Standard InCHIKey | SJSOFNCYXJUNBT-UHFFFAOYSA-M |
| External Identifiers | ChEMBL [CHEMBL377172]; PubChem [8357]; |
| Reference of Component-Ingredient Pair | 22216016 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2918
Formula: C8H10O3
Ingredient ID: TCMC2918
| Common Name | 2,6-Dimethoxyphenol |
| IUPAC Name | 2,6-dimethoxyphenol |
| Canonical SMILES | COc1cccc(c1O)OC |
| Standard InCHI | InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 |
| Standard InCHIKey | KLIDCXVFHGNTTM-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL109652]; PubChem [7041]; |
| Reference of Component-Ingredient Pair | 23800587 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2837
Formula: C27H46O
Ingredient ID: TCMC2837
| Common Name | Cholesterol |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Canonical SMILES | CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C)C |
| Standard InCHI | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 |
| Standard InCHIKey | HVYWMOMLDIMFJA-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL3184306]; PubChem [304]; |
| Reference of Component-Ingredient Pair | 21893507 |
Occurrence of the ingredient across TCM components
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
Properties
| Ingredient ID | Formulae | Name | MW | AlogP | MlogP | XlogP | # HBA | # HBD | PSA | # Rotatable Bond | # Ring | # Heacy Atom | Lipinski RO5 Violation |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC2834 | C7H6O2 | Benzoic Acid | 121.0289544 | -0.9176 | 2.01 | 2.185 | 2 | 0 | 40.13 | 1 | 1 | 9 | 0 |
| TCMC2837 | C27H46O | Cholesterol | 386.3548661 | 1.5548 | 4.32 | 10.518 | 1 | 1 | 20.23 | 5 | 4 | 28 | 1 |
| TCMC2918 | C8H10O3 | 2,6-Dimethoxyphenol | 154.0629942 | -0.5639 | 2.01 | 0.945 | 0 | 1 | 38.69 | 2 | 1 | 11 | 0 |
| TCMC2972 | C10H12O5 | 3,4,5-Trimethoxybenzoic Acid | 211.0606485 | -1.073 | 2.01 | 0.22 | 2 | 0 | 67.82 | 4 | 1 | 15 | 0 |
| TCMC3298 | C29H50O | Γ-Sitosterol | 414.3861662 | 1.3 | 4.54 | 11.595 | 1 | 1 | 20.23 | 6 | 4 | 30 | 1 |
| TCMC3754 | C27H42O | 4,6-Cholestadien-3-One | 382.323566 | 2.6326 | 4.32 | 10.393 | 1 | 0 | 17.07 | 5 | 4 | 28 | 1 |
| TCMC3761 | C35H60O6 | Daucosterol | 576.4389896 | -0.4469 | 4.65 | 10.487 | 6 | 4 | 99.38 | 9 | 5 | 41 | 1 |
| TCMC3763 | C28H48O | Campesterol,Sitosterol | 400.3705162 | 1.9762 | 4.43 | 11.026 | 1 | 1 | 20.23 | 5 | 4 | 29 | 1 |
| TCMC4022 | C29H50O | Cholesteryl Acetate | 414.3861662 | 2.2137 | 4.54 | 11.46 | 1 | 0 | 9.23 | 7 | 4 | 30 | 1 |
| TCMC4381 | C13H20O | Α-Ionone | 192.1514153 | 2.2521 | 2.78 | 4.103 | 1 | 0 | 17.07 | 2 | 1 | 14 | 0 |
Showing 1 to 10 of 20 entries
Download Data
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