(9R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
| Internal ID | 6ca8e6c7-5c8d-42c6-b56c-36adc19d46a9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (9R,13R,14S,17R)-4,4,13,14-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C=O)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C=O)C)C |
| InChI | InChI=1S/C30H42O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19,21-22,26H,8-13,15H2,1-7H3/t19-,21-,22?,26?,28-,29+,30-/m1/s1 |
| InChI Key | CBPWOYOGFQWLKF-BJLILWRPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O4 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 4.90 |
| (8xi,9beta)-10,14-Dimethyl-1,7,23-trioxo-4,9-cyclo-9,10-secocholesta-5,24-diene-9-carbaldehyde |
| (9R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
![2D Structure of (9R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/3b36b300-8398-11ee-adad-e563268d8a3d.jpg "2D Structure of (9R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-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 | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.18% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.74% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.55% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.88% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.32% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.80% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.61% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.19% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.10% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.54% | 82.69% |
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 | 49768551 |
| LOTUS | LTS0140600 |
| wikiData | Q104952638 |