(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(4R,5R)-5-[(3R)-3,4-dihydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | e05a25b7-73d6-4333-82ab-382380a817dc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(4R,5R)-5-[(3R)-3,4-dihydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O8/c1-25(2)37-24(9-10-26(3,35)16-31)29(6,38-25)23-8-12-30(36)18-13-20(32)19-14-21(33)22(34)15-27(19,4)17(18)7-11-28(23,30)5/h13,17,19,21-24,31,33-36H,7-12,14-16H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+,30+/m0/s1 |
| InChI Key | SCLSNXHKWDOWGD-YPYAAICYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O8 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(4R,5R)-5-[(3R)-3,4-dihydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/26b45a20-85ed-11ee-9b7c-1525ee85d1b2.jpg "2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(4R,5R)-5-[(3R)-3,4-dihydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.67% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.00% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.72% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.42% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.22% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.30% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.46% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.07% | 93.99% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.85% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.47% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.50% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.40% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.92% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.85% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.63% | 100.00% |
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.
| Silene viridiflora |
| PubChem | 162860320 |
| LOTUS | LTS0075262 |
| wikiData | Q105250261 |