(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S,18R,19R)-6-hydroxy-19-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 87d420e3-7256-41d5-979a-5b83842278d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S,18R,19R)-6-hydroxy-19-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H66O14/c1-17(16-50-35-33(46)32(45)30(43)25(15-41)52-35)7-10-40(48)18(2)28-24(54-40)13-23-21-12-27(49-6)39-14-20(39)11-26(38(39,5)22(21)8-9-37(23,28)4)53-36-34(47)31(44)29(42)19(3)51-36/h17-36,41-48H,7-16H2,1-6H3/t17?,18-,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+/m0/s1 |
| InChI Key | YPTAWXMXCQHBET-CMQFENMISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H66O14 |
| Molecular Weight | 770.90 g/mol |
| Exact Mass | 770.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S,18R,19R)-6-hydroxy-19-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ee449260-862e-11ee-835e-edaa5d5be32a.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S,18R,19R)-6-hydroxy-19-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-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 | 98.84% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.57% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.50% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.75% | 90.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.59% | 96.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.18% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.82% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.61% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 91.39% | 95.36% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.24% | 92.98% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.89% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.76% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.86% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.57% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.22% | 97.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.91% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.54% | 92.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.42% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.94% | 95.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.86% | 92.78% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.78% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.01% | 98.46% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.45% | 92.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.01% | 97.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.65% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.43% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.18% | 87.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.00% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.97% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.76% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.41% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.36% | 93.56% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.13% | 99.17% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.05% | 92.32% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.02% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.79% | 96.61% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.65% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.22% | 92.50% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.00% | 98.57% |
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.
| Nolina microcarpa |
| PubChem | 101634366 |
| LOTUS | LTS0135873 |
| wikiData | Q105351845 |