Tuberoside B(Allium)
| Internal ID | 4e2aa94e-ed33-4045-bc71-5013a655de1c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CC5CCC6C(C5(CC4O)C)CCC7(C6CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@]7([C@H]6C[C@H]8[C@@H]7C(=C(O8)CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)CO)O)O)O |
| InChI | InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h19,21-27,29-49,52-64H,7-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26-,27+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45+,46+,47-,48-,49+,50-,51-/m0/s1 |
| InChI Key | ZGGKEHAJPIMSQR-YONFTNNBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O22 |
| Molecular Weight | 1049.20 g/mol |
| Exact Mass | 1048.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -1.20 |
| DTXSID301099340 |
| 259810-67-8 |
| beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25S)-26-(beta-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]- |
| 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 | 97.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.50% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.94% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.14% | 96.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.03% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.46% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.36% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.62% | 92.86% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.79% | 97.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.62% | 94.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.21% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.65% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.62% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.88% | 95.58% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.67% | 91.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.53% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.97% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.30% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.99% | 94.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.67% | 96.37% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.64% | 97.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.62% | 95.83% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.20% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.14% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.11% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.60% | 97.47% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.16% | 97.93% |
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 | 101006659 |
| LOTUS | LTS0153630 |
| wikiData | Q105375158 |