(3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
| Internal ID | 196b6e47-039f-4055-b8ca-820284238db2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| SMILES (Canonical) | CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C=O)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)C=O)C)C |
| InChI | InChI=1S/C32H52O4/c1-21(11-10-15-28(2,3)36-9)22-14-16-31(7)27-25(35-8)19-24-23(12-13-26(34)29(24,4)5)32(27,20-33)18-17-30(22,31)6/h10,15,19-23,25-27,34H,11-14,16-18H2,1-9H3/b15-10+/t21-,22-,23-,25+,26+,27+,30-,31+,32-/m1/s1 |
| InChI Key | RJZHRGIIKCKCRF-NUDRNVDMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O4 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.80 |
| AKOS040763323 |
| 3??-Hydroxy-7??,25-dimethoxycucurbita-5,23-dien-19-al |
| 85372-69-6 |
![2D Structure of (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/58e70930-863e-11ee-a5a7-6b655fecd737.jpg "2D Structure of (3S,7S,8S,9R,10R,13R,14S,17R)-3-hydroxy-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde")
| 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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.09% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.78% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.31% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.92% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.20% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.80% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.22% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.20% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.90% | 97.28% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.39% | 91.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.03% | 96.43% |
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 | 11295008 |
| LOTUS | LTS0076070 |
| wikiData | Q104997551 |