3,16,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | a5136845-d03a-4dea-ad0a-59e53f5f5706 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 3,16,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C1(C(CC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C)O)O)O |
| SMILES (Isomeric) | CC(C1(C(CC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C)O)O)O |
| InChI | InChI=1S/C21H34O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h11-16,18,22-23,25-26H,4-10H2,1-3H3 |
| InChI Key | HEVXBOLFCZVDDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 3,16,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/e9716b10-864a-11ee-9e5a-2598a4cb251b.jpg "2D Structure of 3,16,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.28% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.03% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.96% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.58% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.09% | 98.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.00% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.27% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.99% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.58% | 95.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.35% | 96.43% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.63% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.53% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.50% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.40% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.22% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.98% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.70% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.09% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.88% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.69% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.96% | 85.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.42% | 99.23% |
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.
| Castela polyandra |
| PubChem | 162890433 |
| LOTUS | LTS0219691 |
| wikiData | Q105027075 |