(5S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 7af8ef74-7fd1-48bf-98d5-65b6df7b6b92 |
| 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-[(2S)-2-hydroxy-6-methylheptan-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/C27H44O3/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/h11,14,18-19,21-24,28,30H,5-10,12-13,15-17H2,1-4H3/t19-,21+,22-,23-,24+,25-,26-,27+/m0/s1 |
| InChI Key | GSBYEIUAPCFQST-QYQOFFCXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylheptan-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/2023/11/802ef070-86be-11ee-b0da-792fd0c5f2b4.jpg "2D Structure of (5S,8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylheptan-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 | 98.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.78% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.60% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.72% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.96% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.70% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.50% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.95% | 98.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.41% | 97.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.72% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.19% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.20% | 98.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.33% | 95.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.89% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.35% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.27% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.12% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.54% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.57% | 95.89% |
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 | 25178452 |
| LOTUS | LTS0058468 |
| wikiData | Q105017022 |