(3S,4aS,6aR,6bR,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one
| Internal ID | 025b6e81-ce73-48f3-bee1-8c5c856156f1 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (3S,4aS,6aR,6bR,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one |
| SMILES (Canonical) | CC1CCC(N(C1)C)C(C)C2CC3(CC4C(C3C=C2)CC(=O)C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C |
| InChI | InChI=1S/C28H45NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,27+,28-/m0/s1 |
| InChI Key | YWTDTKWYDRWAKX-GTGCLEEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H45NO2 |
| Molecular Weight | 427.70 g/mol |
| Exact Mass | 427.345029678 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (3S,4aS,6aR,6bR,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/238efa60-861b-11ee-babb-c5864f77b857.jpg "2D Structure of (3S,4aS,6aR,6bR,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-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 | 99.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.14% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.01% | 95.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.74% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.05% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.64% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.06% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.77% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.30% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.03% | 97.63% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.32% | 98.46% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.22% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.43% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.20% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.98% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.97% | 95.88% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.59% | 94.78% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.30% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.72% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.11% | 85.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.92% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.22% | 97.14% |
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.
| Fritillaria imperialis |
| PubChem | 163049353 |
| LOTUS | LTS0146630 |
| wikiData | Q105367286 |