17-(5,6-dimethylheptan-2-yl)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
| Internal ID | 5cac2de1-9674-448a-a609-53a1809302a0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)CO |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)CO |
| InChI | InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3 |
| InChI Key | IGCWUTPKIZYENF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylheptan-2-yl)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/64f0adb0-87ed-11ee-b161-85a9e18fd725.jpg "2D Structure of 17-(5,6-dimethylheptan-2-yl)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol")
| 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 | 98.51% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.90% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.41% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.28% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.98% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.24% | 93.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.05% | 98.46% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.92% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.11% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.66% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
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.
| There are no matching plants. |
| PubChem | 72798478 |
| LOTUS | LTS0061574 |
| wikiData | Q105112536 |