17-(7-hydroxy-5,6-dimethylhept-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 | 822a6652-449f-4752-82d4-f924da339cf6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(7-hydroxy-5,6-dimethylhept-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) | CC(CO)C(C)C=CC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O |
| SMILES (Isomeric) | CC(CO)C(C)C=CC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O |
| InChI | InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)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 | DUCRVTKCYSCQLO-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-(7-hydroxy-5,6-dimethylhept-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/2023/11/1690cae0-86d6-11ee-9654-85b298cffd03.jpg "2D Structure of 17-(7-hydroxy-5,6-dimethylhept-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 | 97.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.65% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.41% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.76% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.02% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.10% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.43% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 91.10% | 96.01% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.45% | 99.35% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.34% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.83% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.42% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.38% | 95.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.93% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.14% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.10% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.56% | 97.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.36% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.17% | 88.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.39% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 81.56% | 96.85% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.56% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.34% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.29% | 97.79% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.21% | 97.31% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.98% | 81.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.31% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72954220 |
| LOTUS | LTS0066257 |
| wikiData | Q104989172 |