(3S,4aS,6aR,6bS,9S,11aS,11bR)-3-hydroxy-9-[(1S)-1-[(2S,3S,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one
| Internal ID | a8cc7ee3-5302-4683-9598-0427e2c43948 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (3S,4aS,6aR,6bS,9S,11aS,11bR)-3-hydroxy-9-[(1S)-1-[(2S,3S,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one |
| SMILES (Canonical) | CC1CC(C(NC1)C(C)C2CCC3C4CC(=O)C5CC(CCC5(C4CC3=C2C)C)O)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H](NC1)[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=C2C)C)O)O |
| InChI | InChI=1S/C27H43NO3/c1-14-9-25(31)26(28-13-14)16(3)18-5-6-19-20(15(18)2)11-22-21(19)12-24(30)23-10-17(29)7-8-27(22,23)4/h14,16-19,21-23,25-26,28-29,31H,5-13H2,1-4H3/t14-,16-,17-,18+,19+,21-,22-,23+,25-,26-,27+/m0/s1 |
| InChI Key | RVCJJKABDDFKNP-MLUTZDGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H43NO3 |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.32429423 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (3S,4aS,6aR,6bS,9S,11aS,11bR)-3-hydroxy-9-[(1S)-1-[(2S,3S,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/bf03c540-86bf-11ee-9b1c-d1aae2dff1a7.jpg "2D Structure of (3S,4aS,6aR,6bS,9S,11aS,11bR)-3-hydroxy-9-[(1S)-1-[(2S,3S,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,11,11a-dodecahydro-1H-benzo[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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.01% | 95.92% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.88% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.65% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.03% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.48% | 85.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.06% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.00% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.30% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.19% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.77% | 90.08% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.29% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.03% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.28% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.07% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.67% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.65% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.26% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.85% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.75% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.48% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.19% | 85.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.76% | 96.43% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.05% | 97.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.84% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.04% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.83% | 97.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
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.
| Fritillaria stenanthera |
| PubChem | 163048567 |
| LOTUS | LTS0085376 |
| wikiData | Q105245964 |