Description of the Component
Component ID |
TCMH2216 |
Latin Name |
Evodia rutaecarpa |
English Name |
Medicinal evodia |
Chinese Pinyin Name |
Wu Zhu Yu |
中文名 |
吴茱萸 |
TCM Properties |
Pungent, bitter, hot |
TCM Meridians |
Liver, spleen,stomach |
Therapeutic Class English |
For warming interior |
Therapeutic Class Chinese |
温里 |
Functions |
dispel cold and stop pain, pacify the liver and direct rebellious qi downward, stop vomiting |
Toxicity |
slightly toxic |
Geo-authentic habitats (道地产区) |
Hunan Province |
Reference |
Chinese Pharmacopoeia (2015) |
Barcode ID |
|
Barcode Source |
TCM Prescriptions with the Component
| Prescription ID | Prescription English Name | Prescription Chinese Name |
|---|---|---|
| TCMF1272 | Pill of Four Miraculous Drugs; Four Deity Pill | 四神丸 |
| TCMF1333 | Aifu Nuangong Pills | 艾附暖宫丸 |
| TCMF147 | Diao Jing Huo Xue Capsule | 调经活血胶囊 |
| TCMF1678 | Evodia Decoction | 吴茱萸汤 |
| TCMF1816 | Four Deity Pills | 四神丸 |
| TCMF1892 | Cock-Crowing Powder | 鸡鸣散 |
| TCMF2100 | Aifu Nuangong Pills | 艾附暖宫丸 |
| TCMF2205 | Decoction of Excrementum Bombycis, Bombyx Droppings Decoction | 蚕矢汤 |
| TCMF2365 | Interior Benefiting Stamoch Decoction | 益中活血汤 |
| TCMF2407 | Stomach Pain Recipe | 胃脘痛方 |
Showing 1 to 10 of 89 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 |
| TCMT11 | HIF1A | Hypoxia-inducible factor 1 alpha | Transcription factor | Q16665 |
| TCMT13 | APEX1 | DNA-(apurinic or apyrimidinic site) lyase | Lyase | P27695 |
| TCMT150 | RORC | Nuclear receptor ROR-gamma | Nuclear receptor | P51449 |
| TCMT156 | CYP19A1 | Cytochrome P450 19A1 | Oxidoreductase | P11511 |
| TCMT17 | POLB | DNA polymerase beta | Transferase | P06746 |
| TCMT2 | MAPT | Microtubule-associated protein tau | Unclassified | P10636 |
| TCMT248 | CXCL8 | Interleukin-8 | Unclassified | P10145 |
| TCMT261 | DAPK1 | Death-associated protein kinase 1 | Kinase | P53355 |
| TCMT3 | ALOX15 | Arachidonate 15-lipoxygenase | Oxidoreductase | P16050 |
Showing 1 to 10 of 26 entries
Targeted Pathogenic Microbes by the Ingredient of Component
| Target ID | Target Name |
|---|---|
| TCMT1109 | Reverse transcriptase |
| TCMT1121 | Sialidase |
| TCMT1136 | Neuraminidase |
| TCMT1255 | Human immunodeficiency virus 1 |
| TCMT1318 | Human T-lymphotropic virus 1 |
| TCMT1454 | Bacillus subtilis |
| TCMT1462 | Streptococcus mutans |
Showing 1 to 7 of 7 entries
Ingredient Structrues
Ingredient ID: TCMC7366
Formula: C28H32O10
Ingredient ID: TCMC7366
| Common Name | Rutaevin Acetate |
| IUPAC Name | [(1R,2R,7S,10S,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate |
| Canonical SMILES | CC(=O)O[C@H]1C(=O)[C@@H]2C(C)(C)O[C@@H]3[C@@]2([C@@H]2[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@H]([C@@]4(CC2)C)c1cocc1)COC(=O)C3 |
| Standard InCHI | InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16-,19+,20-,21-,22+,25-,26-,27-,28+/m0/s1 |
| Standard InCHIKey | YBJGIQUVRQCMSY-VZGSZHHKSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [131676076]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC7252
Formula: C25H37NO
Ingredient ID: TCMC7252
| Common Name | 1-Methyl-2-[(Z)-9-Pentadecenyl]-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-[(Z)-pentadec-9-enyl]quinolin-4-one |
| Canonical SMILES | CCCCC/C=CCCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C25H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h7-8,16-17,19-21H,3-6,9-15,18H2,1-2H3/b8-7- |
| Standard InCHIKey | MRCULLZMMHZIEL-FPLPWBNLSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [102003052]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6984
Formula: C26H28O8
Ingredient ID: TCMC6984
| Common Name | Jangomolide |
| IUPAC Name | (1R,2S,7R,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione |
| Canonical SMILES | O=C1C=C[C@@]23[C@@H](O1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C |
| Standard InCHI | InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14-,15-,18-,19+,21-,23-,24-,25-,26+/m0/s1 |
| Standard InCHIKey | ZYPFSBYGJYBBBK-CUDNKCDQSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [91895448]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6123
Formula: C26H28O10
Ingredient ID: TCMC6123
| Common Name | 12Α-Hydroxyevodol |
| IUPAC Name | (1R,2R,7S,13R,14R,16S,19S,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione |
| Canonical SMILES | O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3C[C@H](O)[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C |
| Standard InCHI | InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1 |
| Standard InCHIKey | GVZAWWJSPGIYFX-MLAPLXGTSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [14240963]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC6061
Formula: C19H27NO
Ingredient ID: TCMC6061
| Common Name | 1-Methyl-2-Nonyl-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-nonylquinolin-4-one |
| Canonical SMILES | CCCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3 |
| Standard InCHIKey | XIGBBPQAXHSVSN-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [13967189]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5692
Formula: C16H16O6
Ingredient ID: TCMC5692
| Common Name | Arachidoside |
| IUPAC Name | (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Canonical SMILES | COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O |
| Standard InCHI | InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 |
| Standard InCHIKey | NJHJXXLBWQXMRO-CZUORRHYSA-N |
| External Identifiers | ChEMBL [CHEMBL2297044]; PubChem [11420256]; |
| Reference of Component-Ingredient Pair | 21080642 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC555
Formula: C13H18N2O
Ingredient ID: TCMC555
| Common Name | 5-Meo-Dmt |
| IUPAC Name | 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine |
| Canonical SMILES | COc1ccc2c(c1)c(CCN(C)C)c[nH]2 |
| Standard InCHI | InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 |
| Standard InCHIKey | ZSTKHSQDNIGFLM-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL7257]; PubChem [1832]; |
| Reference of Component-Ingredient Pair | 25877327 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5246
Formula: C26H30O9
Ingredient ID: TCMC5246
| Common Name | Evodinone |
| IUPAC Name | (1R,2R,7S,10S,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione |
| Canonical SMILES | O=C1OC[C@]23[C@H](C1)OC([C@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C |
| Standard InCHI | InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17+,18-,19-,20+,23-,24-,25-,26+/m0/s1 |
| Standard InCHIKey | YZMKFMIZNSOPSN-ZIQVUAKTSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [9848259]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC5232
Formula: C19H15N3O
Ingredient ID: TCMC5232
| Common Name | Dehydroevodiamine |
| IUPAC Name | 21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one |
| Canonical SMILES | Cn1c2ccccc2c(=O)n2c1=C1N=c3c(=C1CC2)cccc3 |
| Standard InCHI | InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3 |
| Standard InCHIKey | VXHNSVKJHXSKKM-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [9817839]; |
| Reference of Component-Ingredient Pair | 22582827 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4987
Formula: C10H16
Ingredient ID: TCMC4987
| Common Name | Ocimene |
| IUPAC Name | (3Z)-3,7-dimethylocta-1,3,7-triene |
| Canonical SMILES | C=C/C(=CCCC(=C)C)/C |
| Standard InCHI | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8- |
| Standard InCHIKey | XJPBRODHZKDRCB-NTMALXAHSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5463455]; |
| Reference of Component-Ingredient Pair | 20237771 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4897
Formula: C23H35NO
Ingredient ID: TCMC4897
| Common Name | 2-Tridecyl-1-Methyl-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-tridecylquinolin-4-one |
| Canonical SMILES | CCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C23H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h14-15,17-19H,3-13,16H2,1-2H3 |
| Standard InCHIKey | DWHCRAGHDDLXEM-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL1643843]; PubChem [5322031]; |
| Reference of Component-Ingredient Pair | 27165707 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4776
Formula: C21H31NO
Ingredient ID: TCMC4776
| Common Name | 1-Methyl-2-Undecyl-4(1H)-Quinolilone |
| IUPAC Name | 1-methyl-2-undecylquinolin-4-one |
| Canonical SMILES | CCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3 |
| Standard InCHIKey | ZLIHBZFNMQLPOT-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319811]; |
| Reference of Component-Ingredient Pair | 21320305 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4775
Formula: C21H29NO
Ingredient ID: TCMC4775
| Common Name | 1-Methyl-2-[(Z)-6-Undecenyl]-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-[(Z)-undec-6-enyl]quinolin-4-one |
| Canonical SMILES | CCCC/C=CCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3/b7-6- |
| Standard InCHIKey | ILAQTUNYLVMXNW-SREVYHEPSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319810]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4774
Formula: C21H29NO
Ingredient ID: TCMC4774
| Common Name | 1-Methyl-2-[(Z)-5-Undecenyl]-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-[(Z)-undec-5-enyl]quinolin-4-one |
| Canonical SMILES | CCCCC/C=CCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h7-8,12-13,15-17H,3-6,9-11,14H2,1-2H3/b8-7- |
| Standard InCHIKey | JWKBGGZMJGQAIK-FPLPWBNLSA-N |
| External Identifiers | ChEMBL [CHEMBL1643834]; PubChem [5319809]; |
| Reference of Component-Ingredient Pair | 27239783 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4769
Formula: C23H31NO
Ingredient ID: TCMC4769
| Common Name | 1-Methyl-2-(4Z,7Z)-4,7-Tridecadienyl-4(1H)-Quinolinone |
| IUPAC Name | 1-methyl-2-[(4Z,7Z)-trideca-4,7-dienyl]quinolin-4-one |
| Canonical SMILES | CCCCC/C=CC/C=CCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C23H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,10-11,14-15,17-19H,3-6,9,12-13,16H2,1-2H3/b8-7-,11-10- |
| Standard InCHIKey | JYQCHQIQAURYAG-NQLNTKRDSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319796]; |
| Reference of Component-Ingredient Pair | 21320305 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4768
Formula: C23H33NO
Ingredient ID: TCMC4768
| Common Name | 1-Methyl-2-[(Z)-7-Tridecenyl]-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-[(Z)-tridec-7-enyl]quinolin-4-one |
| Canonical SMILES | CCCCC/C=CCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,14-15,17-19H,3-6,9-13,16H2,1-2H3/b8-7- |
| Standard InCHIKey | GXRKDSSARDBYHW-FPLPWBNLSA-N |
| External Identifiers | ChEMBL [CHEMBL1643851]; PubChem [5319779]; |
| Reference of Component-Ingredient Pair | 21320305 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4766
Formula: C25H39NO
Ingredient ID: TCMC4766
| Common Name | 1-Methyl-2-Pentadecyl-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-pentadecylquinolin-4-one |
| Canonical SMILES | CCCCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C25H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h16-17,19-21H,3-15,18H2,1-2H3 |
| Standard InCHIKey | YOXIQBPUPGISEN-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL1643844]; PubChem [5319753]; |
| Reference of Component-Ingredient Pair | 21320305 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4765
Formula: C25H37NO
Ingredient ID: TCMC4765
| Common Name | 1-Methyl-2-[(Z)-10-Pentadecenyl]-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-[(Z)-pentadec-10-enyl]quinolin-4-one |
| Canonical SMILES | CCCC/C=CCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C25H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h6-7,16-17,19-21H,3-5,8-15,18H2,1-2H3/b7-6- |
| Standard InCHIKey | PNTAWDRGJFZGEL-SREVYHEPSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319752]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4764
Formula: C25H37NO
Ingredient ID: TCMC4764
| Common Name | 1-Methyl-2-[(Z)-6-Pentadecenyl]-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-[(Z)-pentadec-6-enyl]quinolin-4-one |
| Canonical SMILES | CCCCCCCC/C=CCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C25H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h10-11,16-17,19-21H,3-9,12-15,18H2,1-2H3/b11-10- |
| Standard InCHIKey | IQBLVLZFKVROKG-KHPPLWFESA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319751]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4763
Formula: C25H35NO
Ingredient ID: TCMC4763
| Common Name | 1-Methyl-2-[(6Z,9Z)-6,9-Pentadecadienyl]-4(1H)-Quinolone |
| IUPAC Name | 1-methyl-2-[(6Z,9Z)-pentadeca-6,9-dienyl]quinolin-4-one |
| Canonical SMILES | CCCCC/C=CC/C=CCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C25H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h7-8,10-11,16-17,19-21H,3-6,9,12-15,18H2,1-2H3/b8-7-,11-10- |
| Standard InCHIKey | ZVODRCBOPULJKJ-NQLNTKRDSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319750]; |
| Reference of Component-Ingredient Pair | 21320305 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4752
Formula: C22H33NO
Ingredient ID: TCMC4752
| Common Name | 1-Methyl-2-Dodecyl-4(1H)-Quinolone |
| IUPAC Name | 2-dodecyl-1-methylquinolin-4-one |
| Canonical SMILES | CCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C22H33NO/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23(19)2/h13-14,16-18H,3-12,15H2,1-2H3 |
| Standard InCHIKey | URTNWZJTIJSNON-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319601]; |
| Reference of Component-Ingredient Pair | 15941049 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4744
Formula: C18H19N3O
Ingredient ID: TCMC4744
| Common Name | N-(2-Methylaminobenzoyl)Tryptamine |
| IUPAC Name | N-[2-(1H-indol-3-yl)ethyl]-2-(methylamino)benzamide |
| Canonical SMILES | CNc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2 |
| Standard InCHI | InChI=1S/C18H19N3O/c1-19-16-8-4-3-7-15(16)18(22)20-11-10-13-12-21-17-9-5-2-6-14(13)17/h2-9,12,19,21H,10-11H2,1H3,(H,20,22) |
| Standard InCHIKey | ALKZZCZKVMJWBG-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5319506]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4603
Formula: C19H17N3O2
Ingredient ID: TCMC4603
| Common Name | Goshuyuamideii |
| IUPAC Name | 3-[2-(1H-indol-3-yl)ethyl]-1-methylquinazoline-2,4-dione |
| Canonical SMILES | Cn1c(=O)n(CCc2c[nH]c3c2cccc3)c(=O)c2c1cccc2 |
| Standard InCHI | InChI=1S/C19H17N3O2/c1-21-17-9-5-3-7-15(17)18(23)22(19(21)24)11-10-13-12-20-16-8-4-2-6-14(13)16/h2-9,12,20H,10-11H2,1H3 |
| Standard InCHIKey | ABJKRFDXAMKDAI-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5317828]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4602
Formula: C19H19N3O
Ingredient ID: TCMC4602
| Common Name | Goshuyuamide I |
| IUPAC Name | [2-(methylamino)phenyl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone |
| Canonical SMILES | CNc1ccccc1C(=O)N1CCc2c(C1)[nH]c1c2cccc1 |
| Standard InCHI | InChI=1S/C19H19N3O/c1-20-16-8-4-3-7-15(16)19(23)22-11-10-14-13-6-2-5-9-17(13)21-18(14)12-22/h2-9,20-21H,10-12H2,1H3 |
| Standard InCHIKey | MWTCEIFXSZZCBO-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5317827]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4561
Formula: C19H15N3O2
Ingredient ID: TCMC4561
| Common Name | 14-Formyldihydrorutaecarpine |
| IUPAC Name | (1S)-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-21-carbaldehyde |
| Canonical SMILES | O=CN1c2ccccc2C(=O)N2[C@H]1c1[nH]c3c(c1CC2)cccc3 |
| Standard InCHI | InChI=1S/C19H15N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-8,11,18,20H,9-10H2/t18-/m1/s1 |
| Standard InCHIKey | JUVKOVVIBPSXTO-GOSISDBHSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5317369]; |
| Reference of Component-Ingredient Pair | 16986209 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4555
Formula: C23H33NO
Ingredient ID: TCMC4555
| Common Name | Evocarpine |
| IUPAC Name | 1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one |
| Canonical SMILES | CCCC/C=CCCCCCCCc1cc(=O)c2c(n1C)cccc2 |
| Standard InCHI | InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6- |
| Standard InCHIKey | HWFYWIVOYBPLQU-SREVYHEPSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [5317303]; |
| Reference of Component-Ingredient Pair | 21320305 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4422
Formula: C14H24O2
Ingredient ID: TCMC4422
| Common Name | Goshuyic Acid |
| IUPAC Name | (5Z,8Z)-tetradeca-5,8-dienoic acid |
| Canonical SMILES | CCCCC/C=CC/C=CCCCC(=O)[O-] |
| Standard InCHI | InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/p-1/b7-6-,10-9- |
| Standard InCHIKey | HXHZGHRLVRFQDR-HZJYTTRNSA-M |
| External Identifiers | ChEMBL [N/A]; PubChem [5312409]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC421
Formula: C9H10O3
Ingredient ID: TCMC421
| Common Name | 3,4-Dimethoxybenzaldehyde |
| IUPAC Name | 3,4-dimethoxybenzaldehyde |
| Canonical SMILES | COc1cc(C=O)ccc1OC |
| Standard InCHI | InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 |
| Standard InCHIKey | WJUFSDZVCOTFON-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL1088937]; PubChem [8419]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC4045
Formula: C22H33NO
Ingredient ID: TCMC4045
| Common Name | 2-Tridecyl-4(1H)-Quinolone |
| IUPAC Name | 2-tridecyl-1H-quinolin-4-one |
| Canonical SMILES | CCCCCCCCCCCCCc1cc(=O)c2c([nH]1)cccc2 |
| Standard InCHI | InChI=1S/C22H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23-19/h13-14,16-18H,2-12,15H2,1H3,(H,23,24) |
| Standard InCHIKey | FNWGQRPIGZVQLF-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [594530]; |
| Reference of Component-Ingredient Pair | US2016186168 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC403
Formula: C20H29NO
Ingredient ID: TCMC403
| Common Name | 2-Undecyl-1H-Quinolin-4-One |
| IUPAC Name | 2-undecyl-1H-quinolin-4-one |
| Canonical SMILES | CCCCCCCCCCCc1cc(=O)c2c([nH]1)cccc2 |
| Standard InCHI | InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22) |
| Standard InCHIKey | KKSIGOUTTVXAKQ-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL2042447]; PubChem [10063343]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3708
Formula: C19H21N3O
Ingredient ID: TCMC3708
| Common Name | Evodiamide |
| IUPAC Name | N-[2-(1H-indol-3-yl)ethyl]-N-methyl-2-(methylamino)benzamide |
| Canonical SMILES | CNc1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)C |
| Standard InCHI | InChI=1S/C19H21N3O/c1-20-17-9-5-4-8-16(17)19(23)22(2)12-11-14-13-21-18-10-6-3-7-15(14)18/h3-10,13,20-21H,11-12H2,1-2H3 |
| Standard InCHIKey | KDRYLUSBBOOWIC-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [189454]; |
| Reference of Component-Ingredient Pair | 17655110 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3689
Formula: C26H28O9
Ingredient ID: TCMC3689
| Common Name | Evodol |
| IUPAC Name | (1R,2R,7S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione |
| Canonical SMILES | O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C |
| Standard InCHI | InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1 |
| Standard InCHIKey | SNGHLUWTFLYPMT-JPRNBFAHSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [185481]; |
| Reference of Component-Ingredient Pair | 23603659 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3379
Formula: C8H10N2O
Ingredient ID: TCMC3379
| Common Name | N-Methylanthranylamide |
| IUPAC Name | 2-(methylamino)benzamide |
| Canonical SMILES | CNc1ccccc1C(=O)N |
| Standard InCHI | InChI=1S/C8H10N2O/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5,10H,1H3,(H2,9,11) |
| Standard InCHIKey | KTDNXQLRLSPQOK-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [101222]; |
| Reference of Component-Ingredient Pair | 23090418 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3369
Formula: C19H17N3O2
Ingredient ID: TCMC3369
| Common Name | Hydroxyevodiamine |
| IUPAC Name | 2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one |
| Canonical SMILES | CNc1ccccc1C(=O)N1CCc2c(C1=O)[nH]c1c2cccc1 |
| Standard InCHI | InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3 |
| Standard InCHIKey | RAEOYMOPVHBBKE-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL508030]; PubChem [99652]; |
| Reference of Component-Ingredient Pair | 5624509 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC3300
Formula: C11H10N2O
Ingredient ID: TCMC3300
| Common Name | 1,2,3,4-Tetrahydro-1-Oxo-Β-Carboline |
| IUPAC Name | 2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one |
| Canonical SMILES | O=C1NCCc2c1[nH]c1c2cccc1 |
| Standard InCHI | InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) |
| Standard InCHIKey | FZHZQHNKCPJTNQ-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL444810]; PubChem [87371]; |
| Reference of Component-Ingredient Pair | 21579570 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC2907
Formula: C10H9NO
Ingredient ID: TCMC2907
| Common Name | Echinopsine |
| IUPAC Name | 1-methylquinolin-4-one |
| Canonical SMILES | Cn1ccc(=O)c2c1cccc2 |
| Standard InCHI | InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 |
| Standard InCHIKey | CSJAXRKDCCWCSJ-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [N/A]; PubChem [6748]; |
| Reference of Component-Ingredient Pair | 25429842 |
Occurrence of the ingredient across TCM components
Ingredient ID: TCMC284
Formula: C10H16
Ingredient ID: TCMC284
| Common Name | 1-Methyl-4-Prop-1-En-2-Ylcyclohexene |
| IUPAC Name | 1-methyl-4-prop-1-en-2-ylcyclohexene |
| Canonical SMILES | CC1=CCC(CC1)C(=C)C |
| Standard InCHI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 |
| Standard InCHIKey | XMGQYMWWDOXHJM-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL15799]; PubChem [22311]; |
| Reference of Component-Ingredient Pair | 23449869 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1141 | Schizonepeta tenuifolia | Jing Jie | 荆芥 |
| TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
| TCMH1178 | Citrus reticulata | Ju He | 橘核 |
| TCMH1184 | Citrus reticulata | Ju Pi | 橘皮 |
| TCMH1185 | Lycium chinense | Gou Qi | 枸杞 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
| TCMH120 | Atractylodes macrocephala | Bai Zhu | 白术 |
Showing 1 to 10 of 105 entries
Ingredient ID: TCMC2324
Formula: C10H16
Ingredient ID: TCMC2324
| Common Name | Limonene |
| IUPAC Name | (4R)-1-methyl-4-prop-1-en-2-ylcyclohexene |
| Canonical SMILES | CC1=CC[C@@H](CC1)C(=C)C |
| Standard InCHI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 |
| Standard InCHIKey | XMGQYMWWDOXHJM-JTQLQIEISA-N |
| External Identifiers | ChEMBL [CHEMBL449062]; PubChem [440917]; |
| Reference of Component-Ingredient Pair | 22945026 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1000 | Foeniculum vulgare | Hui Xiang | 茴香 |
| TCMH1063 | Curcuma longa | Jiang Huang | 姜黄 |
| TCMH108 | Perilla frutescens | Bai Su Zi | 白苏子 |
| TCMH1141 | Schizonepeta tenuifolia | Jing Jie | 荆芥 |
| TCMH1142 | Schizonepetae spica | Jing Jie Sui | 荆芥穗 |
| TCMH1165 | Murraya paniculata | Jiu Li Xiang | 九里香 |
| TCMH1178 | Citrus reticulata | Ju He | 橘核 |
| TCMH1184 | Citrus reticulata | Ju Pi | 橘皮 |
| TCMH1185 | Lycium chinense | Gou Qi | 枸杞 |
| TCMH1186 | Lycium chinense | Gou Qi Zi | 枸杞子 |
Showing 1 to 10 of 147 entries
Ingredient ID: TCMC2030
Formula: C18H13N3O
Ingredient ID: TCMC2030
| Common Name | Rutaecarpine |
| IUPAC Name | n.a. |
| Canonical SMILES | O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2 |
| Standard InCHI | InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 |
| Standard InCHIKey | ACVGWSKVRYFWRP-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL85139]; PubChem [65752]; |
| Reference of Component-Ingredient Pair | 23337743 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH2216 | Evodia rutaecarpa | Wu Zhu Yu | 吴茱萸 |
| TCMH2374 | Phellodendron amurense | Yan Guan Huang Bai | 盐关黄柏 |
| TCMH717 | Phellodendron amurense | Guan Huang Bai | 关黄柏 |
| TCMH949 | Phellodendron amurense | Huang Bai | 黄柏 |
| TCMH950 | Phellodendron amurense | Huang Bai Fen | 黄柏粉 |
| TCMH951 | Phellodendron amurense | Huang Bai Tan | 黄柏炭 |
Showing 1 to 6 of 6 entries
Ingredient ID: TCMC1808
Formula: C9H13NO2
Ingredient ID: TCMC1808
| Common Name | Oxedrine |
| IUPAC Name | 4-[1-hydroxy-2-(methylamino)ethyl]phenol |
| Canonical SMILES | CNCC(c1ccc(cc1)O)O |
| Standard InCHI | InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 |
| Standard InCHIKey | YRCWQPVGYLYSOX-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL33720]; PubChem [7172]; |
| Reference of Component-Ingredient Pair | N/A |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1008 | Pogostemon cablin | Huo Xiang | 藿香 |
| TCMH1009 | Pogostemon cablin | Huo Xiang Ye | 藿香叶 |
| TCMH1178 | Citrus reticulata | Ju He | 橘核 |
| TCMH1184 | Citrus reticulata | Ju Pi | 橘皮 |
| TCMH1398 | Ephedra sinica | Ma Huang | 麻黄 |
| TCMH1399 | Ephedra sinica | Ma Huang Gao | 麻黄膏 |
| TCMH1400 | Ephedra sinica | Ma Huang Gen | 麻黄根 |
| TCMH1401 | Ephedra sinica | Ma Huang Jin Gao | 麻黄浸膏 |
| TCMH1486 | Ephedra sinica | Mi Ma Huang | 蜜麻黄 |
| TCMH2137 | Pogostemon cablin | Tu Huo Xiang | 土藿香 |
Showing 1 to 10 of 20 entries
Ingredient ID: TCMC1622
Formula: C19H17N3O
Ingredient ID: TCMC1622
| Common Name | n.a. |
| IUPAC Name | n.a. |
| Canonical SMILES | O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C |
| Standard InCHI | InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 |
| Standard InCHIKey | TXDUTHBFYKGSAH-SFHVURJKSA-N |
| External Identifiers | ChEMBL [CHEMBL463165]; PubChem [442088]; |
| Reference of Component-Ingredient Pair | 27771931 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH2216 | Evodia rutaecarpa | Wu Zhu Yu | 吴茱萸 |
| TCMH2374 | Phellodendron amurense | Yan Guan Huang Bai | 盐关黄柏 |
| TCMH717 | Phellodendron amurense | Guan Huang Bai | 关黄柏 |
| TCMH949 | Phellodendron amurense | Huang Bai | 黄柏 |
| TCMH950 | Phellodendron amurense | Huang Bai Fen | 黄柏粉 |
| TCMH951 | Phellodendron amurense | Huang Bai Tan | 黄柏炭 |
Showing 1 to 6 of 6 entries
Ingredient ID: TCMC1491
Formula: C26H30O8
Ingredient ID: TCMC1491
| Common Name | Limonin |
| IUPAC Name | n.a. |
| Canonical SMILES | O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C |
| Standard InCHI | InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 |
| Standard InCHIKey | KBDSLGBFQAGHBE-MSGMIQHVSA-N |
| External Identifiers | ChEMBL [CHEMBL517449]; PubChem [179651]; |
| Reference of Component-Ingredient Pair | 22526296 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1064 | Coptis chinensis | Jiang Huang Lian | 姜黄连 |
| TCMH1161 | Coptis chinensis | Jiu Huang Lian | 酒黄连 |
| TCMH1178 | Citrus reticulata | Ju He | 橘核 |
| TCMH1179 | Citri exocarpium rubrum | Ju Hong | 橘红 |
| TCMH1184 | Citrus reticulata | Ju Pi | 橘皮 |
| TCMH1390 | Poncirus trifoliata | Lv Yi Zhi Shi | 绿衣枳实 |
| TCMH2201 | Securidaca inappendiculata | Wu Wei Teng | 五味藤 |
| TCMH2216 | Evodia rutaecarpa | Wu Zhu Yu | 吴茱萸 |
| TCMH2281 | Citrus medica | Xiang Yuan | 香橼 |
| TCMH2282 | Citrus medica | Xiang Yuan Pi | 香橼皮 |
Showing 1 to 10 of 27 entries
Ingredient ID: TCMC1286
Formula: C15H10O8
Ingredient ID: TCMC1286
| Common Name | Gossypetin |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one |
| Canonical SMILES | Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O |
| Standard InCHI | InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H |
| Standard InCHIKey | YRRAGUMVDQQZIY-UHFFFAOYSA-N |
| External Identifiers | ChEMBL [CHEMBL253570]; PubChem [5280647]; |
| Reference of Component-Ingredient Pair | 21904564 |
Occurrence of the ingredient across TCM components
| Component ID | Latin Name | Pinyin Name | Chinese Name |
|---|---|---|---|
| TCMH1437 | Rhododendron dauricum | Man Shan Hong | 满山红 |
| TCMH1953 | Pyrrosia lingua | Shi Wei | 石韦 |
| TCMH2216 | Evodia rutaecarpa | Wu Zhu Yu | 吴茱萸 |
| TCMH2513 | Rhododendron mucronulatum | Ying Shan Hong | 映山红 |
| TCMH2595 | Rhododendron micranthum | Zhao Shan Bai | 照山白 |
Showing 1 to 5 of 5 entries
Ingredient ID: TCMC1166
Formula: C19H17N3O
Ingredient ID: TCMC1166
| Common Name | Evodiamine |
| IUPAC Name | n.a. |
| Canonical SMILES | O=C1c2ccccc2N([C@@H]2N1CCc1c2[nH]c2c1cccc2)C |
| Standard InCHI | InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m1/s1 |
| Standard InCHIKey | TXDUTHBFYKGSAH-GOSISDBHSA-N |
| External Identifiers | ChEMBL [CHEMBL486598]; PubChem [6971167]; |
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TCMC1166 | C19H17N3O | Evodiamine | 303.14 | -0.5403 | 3.11 | 3.89 | 4 | 1 | 39.34 | 1 | 5 | 23 | 0 |
| TCMC1286 | C15H10O8 | Gossypetin | 318.04 | -3.2615 | 2.23 | 0.847 | 2 | 6 | 147.68 | 7 | 3 | 23 | 1 |
| TCMC1491 | C26H30O8 | Limonin | 470.19 | -0.4484 | 3.44 | 1.644 | 7 | 0 | 104.57 | 5 | 7 | 34 | 0 |
| TCMC1622 | C19H17N3O | 303.14 | -0.5403 | 3.11 | 3.89 | 4 | 1 | 39.34 | 1 | 5 | 23 | 0 | |
| TCMC1808 | C9H13NO2 | Oxedrine | 167.09 | -1.2775 | 2.12 | 0.464 | 2 | 3 | 52.49 | 6 | 1 | 12 | 0 |
| TCMC2030 | C18H13N3O | Rutaecarpine | 287.11 | -0.7533 | 3 | 3.951 | 4 | 1 | 48.46 | 0 | 5 | 22 | 0 |
| TCMC2324 | C10H16 | Limonene | 136.13 | 2.1424 | 2.56 | 3.729 | 0 | 0 | 0 | 3 | 1 | 10 | 0 |
| TCMC284 | C10H16 | 1-Methyl-4-Prop-1-En-2-Ylcyclohexene | 136.13 | 2.1424 | 2.56 | 3.729 | 0 | 0 | 0 | 3 | 1 | 10 | 0 |
| TCMC2907 | C10H9NO | Echinopsine | 159.0684139 | -1.1745 | 2.34 | 1.668 | 2 | 0 | 17.07 | 0 | 2 | 12 | 0 |
| TCMC3300 | C11H10N2O | 1,2,3,4-Tetrahydro-1-Oxo-Β-Carboline | 186.0793129 | -0.788 | 2.34 | 2.131 | 3 | 2 | 44.89 | 0 | 3 | 14 | 0 |
Showing 1 to 10 of 44 entries
Download Data
All data can be downloaded by:→ Selecting data type in the below download table
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