2-[6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 90998d12-6faa-470b-9933-b1553d37639c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)OC)C)C)C |
| SMILES (Isomeric) | CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)OC)C)C)C |
| InChI | InChI=1S/C37H62O8/c1-20(2)16-22(44-33-31(42)30(41)29(40)27(19-38)45-33)17-21(3)23-12-13-37(8)32-26(43-9)18-25-24(10-11-28(39)34(25,4)5)35(32,6)14-15-36(23,37)7/h16,18,21-24,26-33,38-42H,10-15,17,19H2,1-9H3 |
| InChI Key | XKIOBGLXHAQKNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H62O8 |
| Molecular Weight | 634.90 g/mol |
| Exact Mass | 634.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of 2-[6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2d8d1b60-867e-11ee-9a90-39df2bac1148.jpg "2D Structure of 2-[6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-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 | 99.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.53% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.50% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.47% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.38% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.89% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.37% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.32% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.95% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.07% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.06% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.52% | 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.
| Momordica charantia |
| PubChem | 76523817 |
| LOTUS | LTS0081250 |
| wikiData | Q105329495 |