(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-6-[(3R)-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-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 5d6791bc-e041-48f4-b401-acfb46a866fc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-6-[(3R)-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-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(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)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[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)O |
| InChI | InChI=1S/C51H84O22/c1-19(18-65-46-41(62)40(61)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(73-48-43(64)39(60)35(56)22(4)67-48)44(37(58)32(17-53)71-49)72-47-42(63)38(59)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+/m1/s1 |
| InChI Key | MFLHDCUEGDYCFX-FIKCGYMNSA-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 | -0.60 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-6-[(3R)-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-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2db12f80-844f-11ee-98f8-3540940014fb.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-6-[(3R)-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-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 | 97.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.23% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.85% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.68% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.04% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.84% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.83% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.49% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.06% | 93.18% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.71% | 91.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.02% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.93% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.20% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.34% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.03% | 96.47% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.61% | 95.58% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.50% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.02% | 94.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.63% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.16% | 97.36% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.20% | 98.05% |
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 | 163026892 |
| LOTUS | LTS0234641 |
| wikiData | Q105162817 |