2-(Hydroxymethyl)-6-[[9-hydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
| Internal ID | 20d0228f-e2f3-4d7d-9b3b-a25f8d1ef82f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[9-hydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC7C(C(C(C(O7)CO)O)O)O |
| InChI | InChI=1S/C42H70O13/c1-20(2)9-8-10-21(3)28-23(52-36-33(50)31(48)29(46)24(17-43)53-36)16-40(7)26-15-22(45)35-38(4,5)27(55-37-34(51)32(49)30(47)25(18-44)54-37)11-12-42(35)19-41(26,42)14-13-39(28,40)6/h9,21-37,43-51H,8,10-19H2,1-7H3 |
| InChI Key | ORMWDCOETYURCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O13 |
| Molecular Weight | 783.00 g/mol |
| Exact Mass | 782.48164228 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[[9-hydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-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/ef0200e0-862e-11ee-81ed-eddb399c4a0d.jpg "2D Structure of 2-(Hydroxymethyl)-6-[[9-hydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-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 | 98.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.01% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.70% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.88% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.65% | 94.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.50% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.05% | 95.89% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 87.41% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.18% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.05% | 96.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.95% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.34% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.01% | 89.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.00% | 92.88% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.41% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.02% | 97.79% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.94% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.74% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.49% | 95.83% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.38% | 95.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.21% | 99.17% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 83.72% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.53% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.42% | 82.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.88% | 92.86% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.82% | 94.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.81% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.68% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.35% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.22% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.08% | 90.08% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.89% | 95.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.59% | 90.17% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 81.47% | 97.34% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.41% | 99.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.26% | 97.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.23% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.89% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
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 trigonus |
| PubChem | 162886672 |
| LOTUS | LTS0098716 |
| wikiData | Q105198050 |