(8R,9S,10R,13R,14S,16S,17R)-16-hydroxy-17-[(E,2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | bed11a60-62ed-4d98-9920-306f69b1e7d0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (8R,9S,10R,13R,14S,16S,17R)-16-hydroxy-17-[(E,2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O4/c1-17(2)18(3)8-12-27(5,32)25-24(31)15-23-21-7-6-19-14-20(30)9-11-26(19,4)22(21)10-13-28(23,25)16-29/h8-9,11-12,14,17-18,21-25,29,31-32H,6-7,10,13,15-16H2,1-5H3/b12-8+/t18-,21+,22-,23-,24-,25+,26-,27-,28+/m0/s1 |
| InChI Key | QQPQKASSGVHQFP-LEWDAOKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O4 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (8R,9S,10R,13R,14S,16S,17R)-16-hydroxy-17-[(E,2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/94d6f790-8607-11ee-ab45-51a841ee8dce.jpg "2D Structure of (8R,9S,10R,13R,14S,16S,17R)-16-hydroxy-17-[(E,2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 99.33% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.47% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.84% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.58% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.46% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.07% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.27% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.20% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.72% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.40% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.15% | 96.43% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.93% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.47% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.16% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.21% | 96.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.90% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.59% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.42% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.09% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.08% | 93.56% |
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 | 163040685 |
| LOTUS | LTS0126287 |
| wikiData | Q105225977 |