3-{[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]amino}-7-hydroxycholestan-24-yl hydrogen sulfate
| Internal ID | 059b00ea-d9d2-4e28-af9b-b251f6937513 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCNCCCN)C)O)C)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCNCCCN)C)O)C)OS(=O)(=O)O |
| InChI | InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45) |
| InChI Key | WUJVPODXELZABP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H72N4O5S |
| Molecular Weight | 685.10 g/mol |
| Exact Mass | 684.52234258 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.30 |
| PD013366 |
| 3-{[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]amino}-7-hydroxycholestan-24-yl hydrogen sulfate |
![2D Structure of 3-{[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]amino}-7-hydroxycholestan-24-yl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-4-3-aminopropylaminobutylaminopropylamino-7-hydroxycholestan-24-yl-hydrogen-sulfate.jpg "2D Structure of 3-{[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]amino}-7-hydroxycholestan-24-yl hydrogen sulfate")
| 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 | 98.90% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.78% | 85.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.95% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.96% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.79% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.69% | 90.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.58% | 91.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.57% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.30% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.98% | 95.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.68% | 98.05% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.37% | 90.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.26% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.17% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.94% | 97.23% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 90.91% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.86% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.46% | 93.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.92% | 97.29% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.90% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.88% | 90.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.58% | 96.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.53% | 91.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.10% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.28% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.19% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.45% | 96.90% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.40% | 96.43% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.39% | 95.83% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.45% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.28% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.23% | 96.47% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.99% | 96.28% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.32% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.89% | 98.10% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.34% | 97.47% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.26% | 95.69% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.17% | 95.27% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23400030 |
| LOTUS | LTS0036993 |
| wikiData | Q105313109 |