[6-[3-[3-(4-aminobutylamino)propylamino]-7,12-dihydroxy-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
| Internal ID | 81ea3e45-d4db-4739-8509-3221eb6477c2 |
| 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 | [6-[3-[3-(4-aminobutylamino)propylamino]-7,12-dihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42) |
| InChI Key | MLKPSUWJBRKLRQ-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.00 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [6-[3-[3-(4-aminobutylamino)propylamino]-7,12-dihydroxy-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](https://plantaedb.com/storage/docs/compounds/2023/11/47569000-8626-11ee-91b3-b3dcfd27e1c2.jpg "2D Structure of [6-[3-[3-(4-aminobutylamino)propylamino]-7,12-dihydroxy-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")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9005 | 90.05% |
| Caco-2 | - | 0.8585 | 85.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6209 | 62.09% |
| OATP2B1 inhibitior | - | 0.5556 | 55.56% |
| OATP1B1 inhibitior | + | 0.8271 | 82.71% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5228 | 52.28% |
| P-glycoprotein inhibitior | + | 0.6794 | 67.94% |
| P-glycoprotein substrate | + | 0.8067 | 80.67% |
| CYP3A4 substrate | + | 0.7414 | 74.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3524 | 35.24% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.7956 | 79.56% |
| CYP2C19 inhibition | - | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.8559 | 85.59% |
| CYP1A2 inhibition | - | 0.7377 | 73.77% |
| CYP2C8 inhibition | + | 0.5352 | 53.52% |
| CYP inhibitory promiscuity | - | 0.8454 | 84.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6240 | 62.40% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.9110 | 91.10% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.8799 | 87.99% |
| Ames mutagenesis | - | 0.5084 | 50.84% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5709 | 57.09% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5906 | 59.06% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7954 | 79.54% |
| Acute Oral Toxicity (c) | III | 0.6251 | 62.51% |
| Estrogen receptor binding | + | 0.6388 | 63.88% |
| Androgen receptor binding | + | 0.7475 | 74.75% |
| Thyroid receptor binding | - | 0.5729 | 57.29% |
| Glucocorticoid receptor binding | + | 0.5556 | 55.56% |
| Aromatase binding | + | 0.6644 | 66.44% |
| PPAR gamma | + | 0.6125 | 61.25% |
| Honey bee toxicity | - | 0.6779 | 67.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 | 98.92% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.20% | 85.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.81% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.79% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.14% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.71% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 94.55% | 91.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.10% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.65% | 98.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.40% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.43% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.35% | 96.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.02% | 97.29% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.77% | 97.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.38% | 95.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.88% | 94.66% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.86% | 96.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.76% | 95.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.51% | 92.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 89.48% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.34% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.53% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.17% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.03% | 94.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.78% | 90.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.44% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.57% | 94.01% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.44% | 91.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.00% | 96.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.81% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.77% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.62% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.03% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.01% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.00% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.99% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.08% | 96.03% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 82.61% | 96.28% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.32% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.58% | 92.78% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.38% | 95.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.29% | 96.47% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.05% | 86.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21335034 |
| LOTUS | LTS0272255 |
| wikiData | Q105166785 |