[(2R,3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-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]-3-hydroxy-2-methylheptyl] hydrogen sulfate
| Internal ID | 3b4c5094-db85-476b-89f0-a7b94ba8ba0b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(2R,3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-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]-3-hydroxy-2-methylheptyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H65N3O6S/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/h23-32,36-39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1 |
| InChI Key | BBVHNXGALDVEEE-BAHFKYBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H65N3O6S |
| Molecular Weight | 644.00 g/mol |
| Exact Mass | 643.45940798 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-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]-3-hydroxy-2-methylheptyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/a0bf9720-85cb-11ee-a0c5-f720771beff2.jpg "2D Structure of [(2R,3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-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]-3-hydroxy-2-methylheptyl] 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 | 99.31% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.83% | 95.58% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.66% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.77% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.03% | 95.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.89% | 97.29% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.80% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.37% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.17% | 90.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.98% | 91.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.17% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.97% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.42% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.94% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.81% | 93.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.56% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.55% | 96.38% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.55% | 90.24% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 90.51% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.00% | 97.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.86% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.64% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.12% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.94% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.90% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.72% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.65% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.95% | 91.03% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.09% | 96.03% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.55% | 96.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.30% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.18% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.99% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.52% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.06% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 83.30% | 81.88% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.08% | 95.83% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.02% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.08% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.84% | 93.03% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.32% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
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.
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| There are no matching plants. |
| PubChem | 162970999 |
| LOTUS | LTS0069430 |
| wikiData | Q104923085 |