17-(6-hydroxy-6-methylhept-4-en-2-yl)-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
| Internal ID | 0851c6db-1b14-4b81-9e18-bf3b098136ec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | 17-(6-hydroxy-6-methylhept-4-en-2-yl)-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| SMILES (Canonical) | CC(CC=CC(C)(C)O)C1CCC2(C1(C(CC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C)O)C)C |
| SMILES (Isomeric) | CC(CC=CC(C)(C)O)C1CCC2(C1(C(CC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C)O)C)C |
| InChI | InChI=1S/C31H52O4/c1-19(11-10-15-27(2,3)34)20-14-16-30(7)26-23(35-9)17-22-21(12-13-24(32)28(22,4)5)29(26,6)18-25(33)31(20,30)8/h10,15,17,19-21,23-26,32-34H,11-14,16,18H2,1-9H3 |
| InChI Key | OSNWCRUHKQXEMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O4 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of 17-(6-hydroxy-6-methylhept-4-en-2-yl)-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/492dec80-8587-11ee-b551-234f867bc97c.jpg "2D Structure of 17-(6-hydroxy-6-methylhept-4-en-2-yl)-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol")
| 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 | 99.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.09% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.36% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.11% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.83% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.55% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.17% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.96% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.83% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.81% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.21% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.70% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.12% | 99.43% |
| CHEMBL5028 | O14672 | ADAM10 | 80.98% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.88% | 96.43% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.48% | 95.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.36% | 91.03% |
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 balsamina |
| PubChem | 75080899 |
| LOTUS | LTS0147818 |
| wikiData | Q105199128 |