2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-7,7,12,16-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | f523de26-6f86-47b8-b480-0dffcc6118c0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-9-hydroxy-7,7,12,16-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)O)C)OC7C(C(C(CO7)O)O)O)C(C)CCC(C(C)(C)O)O)C)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)O)C)OC7C(C(C(CO7)O)O)O)C(C)CCC(C(C)(C)O)O)C)O)O)O |
| InChI | InChI=1S/C41H70O13/c1-19(9-10-25(44)37(5,6)50)27-23(53-34-31(48)29(46)22(43)17-51-34)16-39(8)24-15-21(42)33-36(3,4)26(54-35-32(49)30(47)28(45)20(2)52-35)11-12-41(33)18-40(24,41)14-13-38(27,39)7/h19-35,42-50H,9-18H2,1-8H3 |
| InChI Key | XXXWHHGQFAXEGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H70O13 |
| Molecular Weight | 771.00 g/mol |
| Exact Mass | 770.48164228 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-7,7,12,16-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7e1c75e0-86a2-11ee-bf26-6d1c0a3262b4.jpg "2D Structure of 2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-9-hydroxy-7,7,12,16-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.13% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.07% | 95.58% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.31% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 91.71% | 89.76% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.39% | 92.98% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.35% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.28% | 92.88% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.19% | 97.31% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 90.61% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.48% | 89.62% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.34% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.95% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.78% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.06% | 89.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.90% | 91.49% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.67% | 99.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.52% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.16% | 92.78% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.82% | 96.61% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 85.57% | 92.86% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.20% | 90.24% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.17% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.14% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.09% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 84.71% | 96.01% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.63% | 94.78% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.23% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.21% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.90% | 99.17% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.66% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.63% | 90.17% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 83.40% | 97.34% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.26% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.81% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.67% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.38% | 92.62% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.99% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.80% | 85.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.62% | 82.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.15% | 96.43% |
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma | 81.15% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.00% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.71% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.71% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.31% | 94.75% |
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 caspicus |
| PubChem | 163056667 |
| LOTUS | LTS0205645 |
| wikiData | Q105344264 |