Tuberoside J
| Internal ID | 38d66d7b-9a22-46c4-aad5-5a1ec622be90 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4,5-dihydroxy-2-[15-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC18CCC(CO8)CO |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC18CCC(CO8)CO |
| InChI | InChI=1S/C39H64O14/c1-17-28-26(53-39(17)10-7-19(14-40)16-48-39)12-23-21-6-5-20-11-25(24(42)13-38(20,4)22(21)8-9-37(23,28)3)50-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)18(2)49-35/h17-36,40-47H,5-16H2,1-4H3 |
| InChI Key | KWJJIZPJGGHBBX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C39H64O14 |
| Molecular Weight | 756.90 g/mol |
| Exact Mass | 756.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.60 |
| CHEBI:143066 |
| 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 | 97.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.80% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.05% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.60% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.66% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.34% | 98.10% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.56% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.42% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.17% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.97% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.45% | 97.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.36% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.71% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.89% | 97.36% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.19% | 97.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.03% | 92.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.82% | 97.93% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.38% | 92.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.15% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.13% | 95.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.04% | 98.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.39% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.30% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.19% | 96.77% |
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.
| Allium tuberosum |
| PubChem | 131752634 |
| LOTUS | LTS0047015 |
| wikiData | Q105146980 |