(3R,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
| Internal ID | 66819085-7dbf-4ec6-9d84-73f9e5636b72 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | (3R,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| SMILES (Canonical) | CC1CCC(NC1)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)O)C)C)O |
| InChI | InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1 |
| InChI Key | IRRHFODGOMSPEE-DBDGHBNDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H45NO2 |
| Molecular Weight | 415.70 g/mol |
| Exact Mass | 415.345029678 g/mol |
| Topological Polar Surface Area (TPSA) | 52.50 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of (3R,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/86461290-8556-11ee-b39e-cdc9cd290e4e.jpg "2D Structure of (3R,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol")
| 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 | 98.53% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.24% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.16% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.67% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.15% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.77% | 95.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.77% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.55% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.45% | 89.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.19% | 95.58% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.18% | 93.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.16% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.23% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.01% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.78% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.88% | 98.35% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.69% | 98.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.30% | 97.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.11% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.20% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.71% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.56% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.18% | 85.31% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.11% | 93.40% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.73% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.22% | 95.89% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.18% | 97.63% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.17% | 95.00% |
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 grandiflorum |
| PubChem | 162877981 |
| LOTUS | LTS0080069 |
| wikiData | Q105119054 |