(9R,13R,14S,17R)-17-[(E,1R)-5-hydroxy-1,5-dimethyl-hex-3-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 | 3a9a547a-501a-4ced-a1a5-94001bd47bef |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | (9R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| SMILES (Canonical) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C=O)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(C)(C)O)[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/C30H44O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,25,34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21?,25?,28-,29+,30-/m1/s1 |
| InChI Key | HDXSEJMHFIDKAU-YGXZAGJDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 4.50 |
| (8xi,9beta,23E)-25-Hydroxy-10,14-dimethyl-1,7-dioxo-4,9-cyclo-9,10-secocholesta-5,23-diene-9-carbaldehyde |
| (9R,13R,14S,17R)-17-[(E,1R)-5-hydroxy-1,5-dimethyl-hex-3-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-[(E,1R)-5-hydroxy-1,5-dimethyl-hex-3-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/2023/11/2fffe120-82f6-11ee-8764-1d49bcf46fc4.jpg "2D Structure of (9R,13R,14S,17R)-17-[(E,1R)-5-hydroxy-1,5-dimethyl-hex-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.08% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.67% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.04% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.64% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.93% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.94% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.41% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.84% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.17% | 90.00% |
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 | 25265786 |
| LOTUS | LTS0186216 |
| wikiData | Q105026658 |