(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-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-18-en-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | c171b393-f578-484e-b358-23f7cd96817d |
| 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,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-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-18-en-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| InChI | InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-42(64)43(36(58)31(18-54)70-47)72-48-44(39(61)35(57)30(17-53)71-48)73-46-41(63)37(59)33(55)22(3)67-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,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+,51-/m1/s1 |
| InChI Key | QUMAKTXJGFOROP-VJIQELDSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O23 |
| Molecular Weight | 1065.20 g/mol |
| Exact Mass | 1064.54033892 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-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-18-en-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8c363860-8748-11ee-88bd-f945c13935ef.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-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-18-en-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.02% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.63% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.57% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.30% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.67% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.02% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.03% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.78% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.51% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.49% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.75% | 96.61% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.60% | 98.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.49% | 98.46% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.86% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.42% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.84% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.69% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.33% | 100.00% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.27% | 87.38% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.45% | 98.35% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.36% | 95.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.06% | 94.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.56% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.54% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.35% | 97.79% |
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.
| Lilium regale |
| PubChem | 162883197 |
| LOTUS | LTS0070415 |
| wikiData | Q105228267 |