1-(3,11,12,14-Tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl pyridine-3-carboxylate
| Internal ID | 781f04b6-a66c-4a81-bc5e-4d82c494294f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 1-(3,11,12,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl pyridine-3-carboxylate |
| SMILES (Canonical) | CC(C1CCC2(C1(C(C(C3C2CCC4C3(CCC(C4)O)C)O)O)C)O)OC(=O)C5=CN=CC=C5 |
| SMILES (Isomeric) | CC(C1CCC2(C1(C(C(C3C2CCC4C3(CCC(C4)O)C)O)O)C)O)OC(=O)C5=CN=CC=C5 |
| InChI | InChI=1S/C27H39NO6/c1-15(34-24(32)16-5-4-12-28-14-16)19-9-11-27(33)20-7-6-17-13-18(29)8-10-25(17,2)21(20)22(30)23(31)26(19,27)3/h4-5,12,14-15,17-23,29-31,33H,6-11,13H2,1-3H3 |
| InChI Key | YXVMXCMMJVQPPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H39NO6 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 1-(3,11,12,14-Tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8ce0f440-82e2-11ee-b960-7b59383e83b4.jpg "2D Structure of 1-(3,11,12,14-Tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl pyridine-3-carboxylate")
| 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 | 97.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.52% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.26% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.69% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.42% | 82.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.46% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.14% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.72% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.76% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.25% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.76% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.64% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.62% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.57% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.17% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.74% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.70% | 85.30% |
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.
| Marsdenia cundurango |
| PubChem | 71438448 |
| LOTUS | LTS0081921 |
| wikiData | Q105368223 |