[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate
| Internal ID | 3a170bf1-9e4b-4b29-811a-a001034cdb94 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate |
| SMILES (Canonical) | CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)OC(=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)OC(=O)C)C)O |
| InChI | InChI=1S/C29H41NO3/c1-16-12-27(32)28(30-15-16)18(3)22-8-9-23-24-7-6-20-13-21(33-19(4)31)10-11-29(20,5)26(24)14-25(23)17(22)2/h6,8-9,16,18,21,24,26-28,30,32H,7,10-15H2,1-5H3/t16-,18-,21-,24-,26-,27+,28-,29-/m0/s1 |
| InChI Key | JYLXRDJEJNXLAL-NADQLLQKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H41NO3 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 4.90 |
| BDBM50090177 |
![2D Structure of [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/41903610-8579-11ee-aa22-ff7cfacdb1b4.jpg "2D Structure of [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.64% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.19% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.71% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.91% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.69% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.12% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.93% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.74% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.45% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.21% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.11% | 89.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.06% | 90.08% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.87% | 95.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.31% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.76% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.52% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.92% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.55% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.21% | 97.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.86% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.10% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.89% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.86% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.80% | 88.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.27% | 94.97% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.57% | 91.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.40% | 86.33% |
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 nigrum |
| PubChem | 122178950 |
| LOTUS | LTS0088523 |
| wikiData | Q104994618 |