(9R,10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | be5a78a0-059a-4368-9798-33b4b1b12595 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (9R,10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-25,30H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23-,24+,25-,27-,28+/m0/s1 |
| InChI Key | MMVSNLKSAHIETF-HAPVDJJQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O2 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (9R,10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/eb3e9a30-8569-11ee-b645-312849d29eed.jpg "2D Structure of (9R,10R,13R,15S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-15-hydroxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.71% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.99% | 95.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.91% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.97% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 46232649 |
| LOTUS | LTS0218325 |
| wikiData | Q105168129 |