2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[4,4,9,13,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | 7346832b-e8b5-4a95-9917-8ddfbd2f2c3a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[4,4,9,13,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C |
| InChI | InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3 |
| InChI Key | MKORKSXRXHAVFX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H72O14 |
| Molecular Weight | 801.00 g/mol |
| Exact Mass | 800.49220697 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[4,4,9,13,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9677ed10-86e5-11ee-a9c4-477aa0c55669.jpg "2D Structure of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[4,4,9,13,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]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 | 99.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.61% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.60% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.57% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.33% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.34% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.30% | 97.14% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.35% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.12% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.06% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.93% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.06% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.95% | 93.04% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.87% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.19% | 98.05% |
| CHEMBL5028 | O14672 | ADAM10 | 81.75% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.83% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
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 | 78157240 |
| LOTUS | LTS0071861 |
| wikiData | Q105166121 |