17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | 7da0540a-5597-45f0-bf7e-980e818bec10 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C |
| InChI | InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3 |
| InChI Key | QZTNWQQTEVRSMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O2 |
| Molecular Weight | 416.70 g/mol |
| Exact Mass | 416.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/605882b0-869e-11ee-9fc8-7b69856a6df9.jpg "2D Structure of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| 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 | 97.47% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.23% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.45% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.00% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.83% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.32% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.17% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.29% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.41% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.56% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.33% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.36% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.73% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.38% | 94.45% |
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.
| Euphorbia fischeriana |
| Foeniculum vulgare |
| PubChem | 53461958 |
| LOTUS | LTS0095810 |
| wikiData | Q105232378 |