(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 376c43e3-59ff-4795-8691-989e63c594f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1CC(C(O1)(C)C)O)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1C[C@@H](C(O1)(C)C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)O |
| InChI | InChI=1S/C42H70O15/c1-19(21-13-26(46)37(2,3)57-21)28-20(45)14-40(6)25-8-7-24-38(4,18-53-35-33(51)31(49)29(47)22(15-43)54-35)27(56-36-34(52)32(50)30(48)23(16-44)55-36)9-10-41(24)17-42(25,41)12-11-39(28,40)5/h19-36,43-52H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,38+,39-,40+,41-,42+/m1/s1 |
| InChI Key | AIWRCKUNFGBHRX-YAIBYWLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O15 |
| Molecular Weight | 815.00 g/mol |
| Exact Mass | 814.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d65d4340-8504-11ee-9e35-01a92a27507d.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,12,16-trimethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.09% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.85% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.14% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.00% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.71% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.24% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.97% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.15% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.39% | 97.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.98% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.87% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.16% | 96.21% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.80% | 92.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.65% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.48% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.46% | 82.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.24% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.21% | 95.83% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.98% | 95.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.76% | 98.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.13% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.70% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.67% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.47% | 98.10% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.19% | 95.58% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.63% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.05% | 93.56% |
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.
| Thalictrum minus |
| PubChem | 163078934 |
| LOTUS | LTS0069447 |
| wikiData | Q104913010 |