[6-[2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
| Internal ID | 4e711d9e-248f-40ff-acb2-2a52683d70eb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | [6-[2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)CO)C)C)O)O |
| SMILES (Isomeric) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)CO)C)C)O)O |
| InChI | InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3 |
| InChI Key | IHTCCHVMPGDDSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O9 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.00 |
| FT-0775757 |
![2D Structure of [6-[2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d36e1820-8695-11ee-b28b-25c45b1aa572.jpg "2D Structure of [6-[2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.95% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.59% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.68% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.36% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.24% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.85% | 97.79% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.42% | 87.67% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.26% | 98.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.63% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.13% | 96.39% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.07% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.95% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.53% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.44% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.47% | 91.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.72% | 94.75% |
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.
| Casearia arborea |
| Cucumis melo |
| PubChem | 3718818 |
| LOTUS | LTS0079662 |
| wikiData | Q105113241 |