Tomatine
| Internal ID | abe1c50f-9856-4239-bf99-4a4ba8907488 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 |
| InChI | InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,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-,50-/m0/s1 |
| InChI Key | REJLGAUYTKNVJM-SGXCCWNXSA-N |
| Popularity | 271 references in papers |
| Molecular Formula | C50H83NO21 |
| Molecular Weight | 1034.20 g/mol |
| Exact Mass | 1033.54575866 g/mol |
| Topological Polar Surface Area (TPSA) | 338.00 Ų |
| XlogP | -0.70 |
| Lycopersicin |
| alpha-Tomatine |
| A''-Tomatidine |
| 17406-45-0 |
| Tomatin |
| CHEBI:9630 |
| Tomatidine, glycoside |
| DTXSID5040413 |
| beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)- |
| 31U6547O08 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.02% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.22% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.37% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.18% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.73% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.80% | 96.21% |
| CHEMBL204 | P00734 | Thrombin | 91.78% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.65% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.53% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.45% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.95% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.62% | 89.05% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.54% | 97.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.19% | 91.24% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 88.14% | 96.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.91% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.62% | 96.77% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.23% | 97.64% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.58% | 97.86% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.16% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.54% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.41% | 93.18% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.94% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 83.86% | 91.83% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.60% | 91.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.33% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.24% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.91% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.84% | 94.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.86% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.75% | 92.98% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.42% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Solanum acaule |
| Solanum demissum |
| Solanum lycopersicoides |
| Solanum lycopersicum |
| Solanum tuberosum |
| PubChem | 28523 |
| LOTUS | LTS0242825 |
| wikiData | Q288051 |