17-[7-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,8-triol
| Internal ID | 9a06719e-4827-4cd4-a1ca-215f8a7e0400 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-[7-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,8-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H58O9/c1-19(21(3)18-43-32-30(40)31(42-6)29(39)26(17-36)44-32)7-8-20(2)23-9-10-27-33(23,4)14-12-28-34(5)13-11-22(37)15-24(34)25(38)16-35(27,28)41/h7-8,10,19-26,28-32,36-41H,9,11-18H2,1-6H3 |
| InChI Key | CBHABDORHMKDPL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O9 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 17-[7-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,8-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2a6f5180-8739-11ee-a579-4527163b8e3f.jpg "2D Structure of 17-[7-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,8-triol")
| 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 | 98.97% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.05% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.05% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.54% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.45% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.11% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.63% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.25% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.71% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.11% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.88% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.73% | 96.00% |
| CHEMBL204 | P00734 | Thrombin | 80.56% | 96.01% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
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.
| Printzia polifolia |
| PubChem | 73813240 |
| LOTUS | LTS0149018 |
| wikiData | Q104952349 |