(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 379f1cbc-c78b-4e77-8551-b23fe4bbd057 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC=C(C)CO)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CC/C=C(\C)/CO)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2C[C@@H]([C@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O |
| InChI | InChI=1S/C36H60O9/c1-19(16-37)8-7-9-20(2)26-22(40)15-34(6)24-14-21(39)30-32(3,4)25(45-31-29(43)28(42)27(41)23(17-38)44-31)10-11-36(30)18-35(24,36)13-12-33(26,34)5/h8,20-31,37-43H,7,9-18H2,1-6H3/b19-8+/t20-,21+,22+,23-,24-,25+,26+,27-,28+,29-,30-,31+,33-,34+,35+,36-/m1/s1 |
| InChI Key | GYNDYWZTPHTLEL-CTOHFDERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O9 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7d6a2ef0-8643-11ee-b55f-db7effaddaa0.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.42% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.47% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.28% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.68% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.65% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.88% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.79% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.65% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 85.84% | 96.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.33% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.14% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.71% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.68% | 89.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.60% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.58% | 92.86% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.37% | 95.71% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.26% | 96.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.11% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.65% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.63% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.63% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.05% | 95.69% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.02% | 95.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.63% | 92.62% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.96% | 95.38% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.71% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.36% | 95.83% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.29% | 95.36% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.15% | 82.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.81% | 99.18% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.60% | 96.61% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.58% | 98.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.50% | 94.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.15% | 96.21% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.10% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.04% | 92.88% |
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.
| Astragalus kahiricus |
| PubChem | 163185090 |
| LOTUS | LTS0129716 |
| wikiData | Q105023931 |