15-(6-Hydroperoxy-6-methylhept-4-en-2-yl)-4-hydroxy-7,12,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
| Internal ID | ea7df130-17d1-4031-9bc5-5bd61057875d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 15-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4-hydroxy-7,12,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O10/c1-19(8-7-12-30(2,3)45-42)20-11-13-32(5)22-9-10-23-33(6,29(40)41)25(44-28-27(39)26(38)21(36)17-43-28)16-24(37)35(23)18-34(22,35)15-14-31(20,32)4/h7,12,19-28,36-39,42H,8-11,13-18H2,1-6H3,(H,40,41) |
| InChI Key | XEJAJKBDDYTJEO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O10 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 15-(6-Hydroperoxy-6-methylhept-4-en-2-yl)-4-hydroxy-7,12,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c9229660-8574-11ee-854f-e977c13d1816.jpg "2D Structure of 15-(6-Hydroperoxy-6-methylhept-4-en-2-yl)-4-hydroxy-7,12,16-trimethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid")
| 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 | 98.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.09% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.46% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 93.82% | 89.76% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.08% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.92% | 91.07% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.19% | 97.47% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 89.89% | 82.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.88% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.75% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.62% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.47% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.28% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.97% | 91.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.12% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.10% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.97% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.85% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.74% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.40% | 82.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.15% | 89.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.92% | 92.88% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.84% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.58% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.53% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.04% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.53% | 95.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.27% | 95.71% |
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.
| Markhamia lutea |
| PubChem | 163089345 |
| LOTUS | LTS0121033 |
| wikiData | Q104978370 |