[17-[1-(3-Hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | a8dba881-5fcc-4686-974d-a2c235c423ee |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-[1-(3-hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC1=CC(=C(N=C1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC(=O)C)C)C)O |
| SMILES (Isomeric) | CC1=CC(=C(N=C1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC(=O)C)C)C)O |
| InChI | InChI=1S/C29H41NO4/c1-16-12-26(33)27(30-15-16)17(2)21-6-7-22-20-14-25(32)24-13-19(34-18(3)31)8-10-29(24,5)23(20)9-11-28(21,22)4/h12,15,17,19-24,33H,6-11,13-14H2,1-5H3 |
| InChI Key | GANKTJHOGMIBAJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H41NO4 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [17-[1-(3-Hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3f5a4ee0-85bf-11ee-9344-754e2495d290.jpg "2D Structure of [17-[1-(3-Hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.84% | 94.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 94.15% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.16% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.52% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.68% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.56% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.27% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.72% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.03% | 92.68% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.77% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.89% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.34% | 89.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.01% | 91.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.88% | 99.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.85% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.65% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.87% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.61% | 90.08% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.97% | 94.97% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.83% | 95.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
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.
| Veratrum album |
| PubChem | 162879530 |
| LOTUS | LTS0218741 |
| wikiData | Q105005504 |