[14,17-Dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
| Internal ID | 185e793e-065b-4e62-9a0d-fcbadc3513a2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [14,17-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3 |
| InChI Key | FRLGNHGNKSPOGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O11 |
| Molecular Weight | 680.90 g/mol |
| Exact Mass | 680.41356273 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [14,17-Dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f44e0600-8658-11ee-a0b9-7bf089a05fe2.jpg "2D Structure of [14,17-Dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.68% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.43% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.49% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.67% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.36% | 97.47% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.22% | 87.67% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 90.19% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.06% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.87% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.80% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.99% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.81% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.40% | 97.28% |
| CHEMBL204 | P00734 | Thrombin | 85.27% | 96.01% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.00% | 95.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.73% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.49% | 89.34% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.45% | 95.58% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.38% | 95.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.02% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.87% | 98.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.66% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.63% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.56% | 92.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.90% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.84% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.73% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.62% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.18% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.58% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.41% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.06% | 91.07% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.71% | 83.57% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.62% | 92.78% |
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.
| Actaea vaginata |
| PubChem | 73818232 |
| LOTUS | LTS0083007 |
| wikiData | Q105000237 |