17-[5-(3,4-Dihydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-3,5,14-trihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
| Internal ID | 3c849a30-c9e1-4def-8d8c-e04f55292ac8 |
| 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 | 17-[5-(3,4-dihydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-3,5,14-trihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5(C4(CCC(C5)O)C)O)C)O)CCC(C)(CO)O)C |
| SMILES (Isomeric) | CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5(C4(CCC(C5)O)C)O)C)O)CCC(C)(CO)O)C |
| InChI | InChI=1S/C30H48O8/c1-24(2)37-23(10-11-25(3,34)17-31)28(6,38-24)21-9-14-29(35)20-15-22(33)30(36)16-18(32)7-12-26(30,4)19(20)8-13-27(21,29)5/h15,18-19,21,23,31-32,34-36H,7-14,16-17H2,1-6H3 |
| InChI Key | MENIOZHCBSKIIJ-UHFFFAOYSA-N |
| Popularity | 0 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 | 1.20 |
| There are no found synonyms. |
![2D Structure of 17-[5-(3,4-Dihydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-3,5,14-trihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3316d8b0-83ad-11ee-9a38-0b6e32a2fb17.jpg "2D Structure of 17-[5-(3,4-Dihydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-3,5,14-trihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[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 | 98.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.13% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.85% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.98% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.30% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.36% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.28% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.31% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.70% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.98% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.66% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.46% | 96.90% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.78% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.76% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.54% | 99.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.96% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.78% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.70% | 99.23% |
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 | 162986586 |
| LOTUS | LTS0057061 |
| wikiData | Q105162317 |