2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | aa8b0fa8-b1a5-449a-8d56-959ce8716687 |
| 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)-6-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-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)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)OC8C(C(C(C(O8)CO)O)O)O |
| SMILES (Isomeric) | CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)OC8C(C(C(C(O8)CO)O)O)O |
| InChI | InChI=1S/C46H78O18/c1-20(8-9-27(51)42(4,5)58)29-24(61-39-35(57)33(55)32(54)25(16-47)62-39)15-44(7)26-14-21(48)37-41(2,3)28(10-11-46(37)19-45(26,46)13-12-43(29,44)6)63-40-36(31(53)23(50)18-60-40)64-38-34(56)30(52)22(49)17-59-38/h20-40,47-58H,8-19H2,1-7H3 |
| InChI Key | HOLYOOXYJNTQAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H78O18 |
| Molecular Weight | 919.10 g/mol |
| Exact Mass | 918.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 298.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-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/b2685000-8635-11ee-b1f7-dd05dc4f4d0b.jpg "2D Structure of 2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-6-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.06% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.39% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.16% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.80% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.24% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.14% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.29% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.79% | 95.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.79% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.04% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.77% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.94% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.18% | 96.77% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.67% | 92.98% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.23% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.22% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.19% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.08% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.84% | 92.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.59% | 90.24% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.42% | 92.78% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 85.12% | 92.86% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.09% | 95.69% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.00% | 99.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.19% | 93.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.11% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.62% | 82.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.25% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.72% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.29% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.14% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.05% | 96.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.04% | 96.47% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.32% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.26% | 96.43% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.07% | 95.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.95% | 91.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.48% | 96.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.31% | 90.08% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.27% | 97.86% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.13% | 97.50% |
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 |
| Astragalus taschkendicus |
| PubChem | 3481925 |
| LOTUS | LTS0040334 |
| wikiData | Q105031368 |