3-hydroxy-4,4,13,14-tetramethyl-17-(6-methylhepta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
| Internal ID | 20157870-8c83-4124-b432-f40ad5e8edae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | 3-hydroxy-4,4,13,14-tetramethyl-17-(6-methylhepta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde |
| SMILES (Canonical) | CC(CC=CC(=C)C)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C |
| SMILES (Isomeric) | CC(CC=CC(=C)C)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C |
| InChI | InChI=1S/C36H56O8/c1-20(2)9-8-10-21(3)22-13-14-35(7)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(11-12-27(39)33(24,4)5)36(31,19-38)16-15-34(22,35)6/h8-9,17,19,21-23,25-32,37,39-42H,1,10-16,18H2,2-7H3 |
| InChI Key | OMBHCPPEZFBPJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O8 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-4,4,13,14-tetramethyl-17-(6-methylhepta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/23752b70-84bc-11ee-a149-cdeb5b0bcc2c.jpg "2D Structure of 3-hydroxy-4,4,13,14-tetramethyl-17-(6-methylhepta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.08% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.47% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.76% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.65% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.76% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.88% | 93.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.72% | 99.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.18% | 97.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.03% | 92.32% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 80.95% | 97.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
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 | 78131303 |
| LOTUS | LTS0139990 |
| wikiData | Q105194255 |