(5S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-17-[(E,2S)-2-hydroxy-6-methylhept-3-en-2-yl]-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 62d40068-7dc9-4962-a791-a51d90750d53 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (5S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-17-[(E,2S)-2-hydroxy-6-methylhept-3-en-2-yl]-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O3/c1-18(2)6-5-13-26(4,30)24-10-9-23-21-8-7-19-16-20(29)11-14-25(19,3)22(21)12-15-27(23,24)17-28/h5,11,13-14,18-19,21-24,28,30H,6-10,12,15-17H2,1-4H3/b13-5+/t19-,21+,22-,23-,24+,25-,26-,27+/m0/s1 |
| InChI Key | JUZXKNNBWSNFMV-KXHHHXHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-17-[(E,2S)-2-hydroxy-6-methylhept-3-en-2-yl]-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/03e97ed0-86c1-11ee-a92d-73d3e2d33686.jpg "2D Structure of (5S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-17-[(E,2S)-2-hydroxy-6-methylhept-3-en-2-yl]-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.72% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.16% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.52% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.74% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.08% | 97.05% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.51% | 90.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.51% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.76% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.45% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.81% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.75% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.53% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25178249 |
| LOTUS | LTS0074306 |
| wikiData | Q105135536 |