2-[5-Hydroxy-6-(16-hydroxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-8-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | ff9e188d-49c4-452e-8c02-1fa5ba215279 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[5-hydroxy-6-(16-hydroxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-8-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4)C)C)C(C(C=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4)C)C)C(C(C=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O |
| InChI | InChI=1S/C36H58O9/c1-19(2)16-22(44-31-30(42)29(41)28(40)23(17-37)45-31)27(39)20(3)21-10-12-34(7)24-11-13-36-25(8-9-26(38)32(36,4)5)35(24,18-43-36)15-14-33(21,34)6/h11,13,16,20-31,37-42H,8-10,12,14-15,17-18H2,1-7H3 |
| InChI Key | KQDRBMHUHNJNGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O9 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 2-[5-Hydroxy-6-(16-hydroxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-8-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/dcc14f60-8504-11ee-b79a-2bd66d79ea10.jpg "2D Structure of 2-[5-Hydroxy-6-(16-hydroxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-8-yl)-2-methylhept-2-en-4-yl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.12% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.78% | 92.86% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.90% | 85.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.54% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.62% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.04% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.73% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.92% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.88% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.93% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.67% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.58% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.24% | 89.05% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.07% | 95.83% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.40% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.83% | 96.85% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.75% | 97.29% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.74% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.59% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.08% | 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.
| Momordica charantia |
| PubChem | 162969442 |
| LOTUS | LTS0117142 |
| wikiData | Q105144495 |