10,13-dimethyl-17-[1-(5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 95ff4fce-6687-4106-9151-ed2838cdd749 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[1-(5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C1=CC(OOC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC(C)C1=CC(OOC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C28H44O3/c1-17(2)19-14-26(31-30-16-19)18(3)23-8-9-24-22-7-6-20-15-21(29)10-12-27(20,4)25(22)11-13-28(23,24)5/h6,14,17-18,21-26,29H,7-13,15-16H2,1-5H3 |
| InChI Key | ZZGAJQHPTXIJPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-(5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl)ethyl]-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/ce91c650-838f-11ee-bc76-5364fa5d6903.jpg "2D Structure of 10,13-dimethyl-17-[1-(5-propan-2-yl-3,6-dihydro-1,2-dioxin-3-yl)ethyl]-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 | 95.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.84% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.07% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.09% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.51% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.70% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.90% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.51% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.46% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.56% | 98.46% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.06% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73838207 |
| LOTUS | LTS0073451 |
| wikiData | Q105386783 |