1,3-Dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 8273012c-d435-4345-a70b-381092de7819 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 1,3-dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-15-25(30)24-13-19(29)14-26(31)28(24,6)23(20)11-12-27(21,22)5/h7-8,16,18-24,26,29,31H,3,9-15H2,1-2,4-6H3 |
| InChI Key | SMIJQQDUOZGITI-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) | 57.50 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 1,3-Dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1ff98b20-8609-11ee-b8da-83bbce8db06d.jpg "2D Structure of 1,3-Dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.94% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.71% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.91% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.59% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.26% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.77% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.74% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.42% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.44% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.26% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.76% | 98.10% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.01% | 97.05% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.88% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.31% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.88% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.83% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.47% | 95.58% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.01% | 81.88% |
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.
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| There are no matching plants. |
| PubChem | 73238309 |
| LOTUS | LTS0124633 |
| wikiData | Q105255952 |