3-hydroxy-10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 06316839-51c5-433b-9d5a-7d315bcf5ae0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 3-hydroxy-10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C27H41NO3/c1-15-11-23(28-14-15)25(31)16(2)19-5-6-20-18-13-24(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h15-22,29H,5-14H2,1-4H3 |
| InChI Key | GUZJOYUPXPLIPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO3 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 66.70 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1aeceb40-8495-11ee-8241-99da1e1ccd12.jpg "2D Structure of 3-hydroxy-10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.39% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.90% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.89% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.68% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.63% | 98.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.55% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.60% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.34% | 85.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.20% | 98.46% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.54% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.29% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.25% | 86.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.95% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.59% | 90.08% |
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 persica |
| PubChem | 162936161 |
| LOTUS | LTS0118140 |
| wikiData | Q105020872 |