17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 201abd88-5ed9-4277-a398-7f6d6ef6b7d9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | 17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)CO)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C |
| SMILES (Isomeric) | CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)CO)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C |
| InChI | InChI=1S/C30H44O8/c1-25(2,37)11-10-21(34)29(7,38)23-19(33)13-27(5)20-9-8-16-17(12-18(32)24(36)26(16,3)4)30(20,15-31)22(35)14-28(23,27)6/h8,10-11,17-20,23,31-33,37-38H,9,12-15H2,1-7H3 |
| InChI Key | IKDAUZWGYVOSGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/cc974f40-8621-11ee-89e3-87de62858186.jpg "2D Structure of 17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione")
| 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 | 95.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.53% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.92% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.26% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.71% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.14% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.66% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.07% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.69% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.47% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.04% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.82% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.19% | 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.
| Cucumis melo |
| PubChem | 74932473 |
| LOTUS | LTS0041614 |
| wikiData | Q105114296 |