17-(5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 42057efe-85bc-4777-8861-9f3259a502c3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)(C=C)OO |
| SMILES (Isomeric) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)(C=C)OO |
| InChI | InChI=1S/C29H48O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3 |
| InChI Key | WLNWTSOEOWZEGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of 17-(5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/841ed2c0-8549-11ee-9f3a-df7944d28eeb.jpg "2D Structure of 17-(5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.71% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.25% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 93.05% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.28% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.20% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.38% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.07% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.82% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.28% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.41% | 94.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.38% | 98.05% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.88% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.85% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.22% | 97.79% |
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.
| Strychnos spinosa |
| PubChem | 23424844 |
| LOTUS | LTS0215514 |
| wikiData | Q105308117 |