2-(Hydroxymethyl)-6-[[15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
| Internal ID | 199f85b2-a578-4489-a609-6d45ce55b7e8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H78O19/c1-41(2)26(65-38-33(56)28(51)20(50)18-60-38)9-11-47-19-46(47)13-12-43(5)37(45(7)10-8-27(66-45)42(3,4)59)22(62-40-35(58)32(55)30(53)24(17-49)64-40)15-44(43,6)25(46)14-21(36(41)47)61-39-34(57)31(54)29(52)23(16-48)63-39/h20-40,48-59H,8-19H2,1-7H3 |
| InChI Key | QTEHQCHWMXVZLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H78O19 |
| Molecular Weight | 947.10 g/mol |
| Exact Mass | 946.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 307.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[[15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/11fec7e0-86bd-11ee-a833-f9851b4b3624.jpg "2D Structure of 2-(Hydroxymethyl)-6-[[15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]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 | 98.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.16% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.82% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.63% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.10% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.25% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.18% | 96.21% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.18% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.05% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.12% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.76% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.36% | 95.38% |
| CHEMBL3589 | P55263 | Adenosine kinase | 87.03% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.55% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.46% | 92.88% |
| CHEMBL204 | P00734 | Thrombin | 85.92% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.37% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.92% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.53% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.66% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.95% | 92.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.73% | 97.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.71% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.22% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.90% | 95.58% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.78% | 82.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.40% | 97.33% |
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 pterocephalus |
| PubChem | 85316205 |
| LOTUS | LTS0113310 |
| wikiData | Q105227663 |