17-[5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
| Internal ID | 99f5dfd4-558f-4d12-b36f-f3eef93f5457 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-[5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3 |
| InChI Key | OPELMUKUWKWTPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 17-[5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c5abe490-8593-11ee-8fc6-a3a83b8adec3.jpg "2D Structure of 17-[5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.28% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.26% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.12% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.95% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.70% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.21% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 84.40% | 96.85% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.06% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.76% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.27% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.00% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.90% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.33% | 92.86% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.19% | 99.35% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.49% | 97.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.43% | 94.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.26% | 95.88% |
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.
| There are no matching plants. |
| PubChem | 72830934 |
| LOTUS | LTS0094718 |
| wikiData | Q105196020 |