(2R)-2-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)propan-1-one
| Internal ID | 20f77bdc-343e-49ac-aaf0-dacfaf11f985 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2R)-2-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)propan-1-one |
| SMILES (Canonical) | CC1CC(=NC1)C(=O)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O |
| SMILES (Isomeric) | CC1CC(=NC1)C(=O)[C@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O |
| InChI | InChI=1S/C27H41NO3/c1-15-11-22(28-14-15)25(31)16(2)24-23(30)13-21-19-6-5-17-12-18(29)7-9-26(17,3)20(19)8-10-27(21,24)4/h5,15-16,18-21,23-24,29-30H,6-14H2,1-4H3/t15?,16-,18+,19-,20+,21+,23-,24+,26+,27+/m1/s1 |
| InChI Key | OENGBQNNEVGXFX-UXYNBAGOSA-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) | 69.90 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/13c5f0e0-869a-11ee-a534-8b96e8cea874.jpg "2D Structure of (2R)-2-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)propan-1-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 | 98.20% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.53% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.55% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.87% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.81% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.48% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.18% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.90% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.54% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.45% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.76% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.72% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.14% | 97.79% |
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.
| Solanum spirale |
| PubChem | 102003046 |
| LOTUS | LTS0186506 |
| wikiData | Q105190383 |