[6-[3-[3-(4-aminobutylamino)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-methyl-3-oxoheptyl] hydrogen sulfate
| Internal ID | 9a32af0a-b8d2-46f0-bada-3f333ac8e0fd |
| 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-aminobutylamino)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-methyl-3-oxoheptyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H63N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-29,31-32,36-37,39H,5-22,35H2,1-4H3,(H,40,41,42) |
| InChI Key | FPONVJDJOHMLCJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H63N3O6S |
| Molecular Weight | 641.90 g/mol |
| Exact Mass | 641.44375791 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [6-[3-[3-(4-aminobutylamino)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-methyl-3-oxoheptyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/3306e740-8561-11ee-8ce6-7b801d74cee4.jpg "2D Structure of [6-[3-[3-(4-aminobutylamino)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-methyl-3-oxoheptyl] 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 | 99.39% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.22% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.94% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.30% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.14% | 95.58% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.48% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.80% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.53% | 82.69% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.57% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.43% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.31% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.82% | 91.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.46% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.87% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.60% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.45% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.90% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.71% | 97.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.57% | 96.38% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.46% | 93.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.11% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.91% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.84% | 94.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 89.46% | 99.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.42% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.29% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.89% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.45% | 91.19% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.28% | 96.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.69% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.65% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.54% | 95.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.36% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.80% | 91.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.00% | 95.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.98% | 96.90% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.48% | 92.86% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.19% | 93.04% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.36% | 95.27% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.72% | 97.53% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.68% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.52% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.50% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.25% | 96.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.14% | 89.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.04% | 97.79% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.01% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.95% | 99.17% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.70% | 92.32% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.42% | 96.43% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.30% | 96.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.10% | 91.24% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.08% | 95.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.05% | 97.50% |
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 | 23400037 |
| LOTUS | LTS0205186 |
| wikiData | Q104999305 |