[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
| Internal ID | b21536cd-2254-4c9c-9822-40d1ec693893 |
| 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,8R,9S,11S,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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O10/c1-20(17-39)9-8-10-21(2)28-24(43)16-36(7)26-15-23(42)32-34(4,5)27(11-12-38(32)19-37(26,38)14-13-35(28,36)6)48-33-31(46-22(3)41)30(45)29(44)25(18-40)47-33/h9,21,23-33,39-40,42-45H,8,10-19H2,1-7H3/b20-9+/t21-,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,35-,36+,37+,38-/m1/s1 |
| InChI Key | HTFXGXDOSNTRNI-IAKNIYQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H62O10 |
| Molecular Weight | 678.90 g/mol |
| Exact Mass | 678.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c9a93820-85e5-11ee-bb89-5d364410734b.jpg "2D Structure of [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate")
| 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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.55% | 95.58% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.54% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.76% | 96.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.23% | 95.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.08% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.86% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.49% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.97% | 82.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.37% | 98.10% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 86.25% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.15% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.13% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.94% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.50% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.28% | 96.77% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.16% | 95.36% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.98% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.80% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.62% | 95.93% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.50% | 94.08% |
| CHEMBL268 | P43235 | Cathepsin K | 84.12% | 96.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.04% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.64% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.61% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.26% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.82% | 95.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.76% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.48% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.99% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.92% | 94.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.84% | 94.62% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.75% | 96.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.46% | 92.88% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.32% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.19% | 96.47% |
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 | 21579166 |
| LOTUS | LTS0135273 |
| wikiData | Q105033423 |