(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 66ff34da-f1d3-4356-8a0e-ca76e6731c1e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes > 3-oxo-22,26-epiminocholestanes |
| IUPAC Name | (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C |
| SMILES (Isomeric) | C[C@H]1CCC(=NC1)[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C |
| InChI | InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3/t17-,18+,21-,22+,23-,24-,26-,27+/m0/s1 |
| InChI Key | LGMIOFBBNYCMNF-FWCABEFESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H41NO |
| Molecular Weight | 395.60 g/mol |
| Exact Mass | 395.318814931 g/mol |
| Topological Polar Surface Area (TPSA) | 29.40 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ae503960-8450-11ee-8a20-75623715fc25.jpg "2D Structure of (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.66% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.49% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.25% | 85.30% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.04% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.58% | 94.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.02% | 90.71% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.86% | 80.96% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.89% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.74% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.13% | 90.08% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 82.73% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.15% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.52% | 93.99% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.19% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.33% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.22% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.18% | 82.69% |
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.
| Eclipta prostrata |
| PubChem | 10572798 |
| LOTUS | LTS0162245 |
| wikiData | Q105151461 |