(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,17R,20S,23S)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | c42b499d-6ea4-489f-9967-91ac31833c02 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,17R,20S,23S)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2CC3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2C[C@H]3[C@@H](N2C1)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](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C |
| InChI | InChI=1S/C49H81NO20/c1-20-4-6-22-13-27-28(50(22)15-20)14-26-24-7-5-21-12-23(8-10-48(21,2)25(24)9-11-49(26,27)3)63-44-40(62)37(59)41(32(19-54)67-44)68-47-43(70-46-39(61)36(58)33(55)29(16-51)64-46)42(35(57)31(18-53)66-47)69-45-38(60)34(56)30(17-52)65-45/h20-47,51-62H,4-19H2,1-3H3/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-/m0/s1 |
| InChI Key | LZTYBKHXAMRXFA-PEAKMADDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H81NO20 |
| Molecular Weight | 1004.20 g/mol |
| Exact Mass | 1003.53519397 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,17R,20S,23S)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4db992f0-875c-11ee-9371-41215995909f.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,17R,20S,23S)-10,14,20-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 | 97.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.18% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.26% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.77% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 92.24% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.35% | 97.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.51% | 96.77% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.38% | 97.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.04% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.02% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.09% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.73% | 97.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.70% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.27% | 92.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.88% | 98.46% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.74% | 96.21% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.59% | 99.17% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.46% | 95.36% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.44% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.26% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.78% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
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 demissum |
| PubChem | 162921190 |
| LOTUS | LTS0156150 |
| wikiData | Q105160125 |