10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
| Internal ID | 0fcde963-ead2-4ee5-9101-38c1136a06bd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | 10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| SMILES (Canonical) | CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5O)O)C)C |
| SMILES (Isomeric) | CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5O)O)C)C |
| InChI | InChI=1S/C27H43NO2/c1-16-5-10-23(28-15-16)17(2)19-8-9-20-18-6-7-22-25(30)24(29)12-14-27(22,4)21(18)11-13-26(19,20)3/h7,16-21,24-25,29-30H,5-6,8-15H2,1-4H3 |
| InChI Key | BLVNKXGGFFUMSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H43NO2 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 52.80 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/434048d0-86a5-11ee-8adf-6dfc985fd3a4.jpg "2D Structure of 10,13-dimethyl-17-[1-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.01% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.70% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.64% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.62% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.35% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.80% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.55% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.72% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.01% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.90% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.36% | 89.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.77% | 90.08% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.30% | 100.00% |
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.
| Eclipta prostrata |
| PubChem | 85199718 |
| LOTUS | LTS0240819 |
| wikiData | Q104938201 |