2-[2-[[9,14-Dihydroxy-7,7,12,16-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
| Internal ID | 4a3a2114-a95b-4dbe-8b23-fb0f18127ea1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[2-[[9,14-dihydroxy-7,7,12,16-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(CC(C(C(C)(C)O)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)O |
| SMILES (Isomeric) | CC(CC(C(C(C)(C)O)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)O |
| InChI | InChI=1S/C40H68O14/c1-18(12-20(42)32(49)36(4,5)50)26-21(43)14-38(7)24-13-19(41)31-35(2,3)25(8-9-40(31)17-39(24,40)11-10-37(26,38)6)53-34-30(28(47)23(45)16-52-34)54-33-29(48)27(46)22(44)15-51-33/h18-34,41-50H,8-17H2,1-7H3 |
| InChI Key | FOXQQQRGEXUOEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H68O14 |
| Molecular Weight | 773.00 g/mol |
| Exact Mass | 772.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[9,14-Dihydroxy-7,7,12,16-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/378f2140-85c3-11ee-8b4a-f1a7181cd1b2.jpg "2D Structure of 2-[2-[[9,14-Dihydroxy-7,7,12,16-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-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 | 99.82% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.89% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.59% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.21% | 95.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.31% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.64% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.18% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.62% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 90.73% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.97% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.96% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.84% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.89% | 90.24% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.68% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.31% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.21% | 96.77% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.09% | 91.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.03% | 95.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.57% | 95.92% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.17% | 95.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.75% | 92.86% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.55% | 92.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.19% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.01% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.08% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.03% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.53% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.42% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.40% | 89.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.96% | 82.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.58% | 99.18% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.41% | 98.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.90% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.84% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.68% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.63% | 97.29% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.48% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.45% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.21% | 89.50% |
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 eremophilus |
| PubChem | 74343976 |
| LOTUS | LTS0067337 |
| wikiData | Q104999025 |