[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 3-methylbut-2-enoate
| Internal ID | eb67dad2-8d40-44da-a63c-d1c12874f5c8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50N2O2/c1-18(2)17-26(32)33-27-24-10-9-20-22-12-11-21(19(3)31(7)8)28(22,4)15-13-23(20)29(24,5)16-14-25(27)30-6/h17,19-25,27,30H,9-16H2,1-8H3 |
| InChI Key | WMFQGDNWHMZTNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50N2O2 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/ec6f2380-26cd-11ee-a8d4-c5548ab5e3a8.jpg "2D Structure of [17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 3-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.5787 | 57.87% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4656 | 46.56% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8765 | 87.65% |
| P-glycoprotein inhibitior | + | 0.6321 | 63.21% |
| P-glycoprotein substrate | - | 0.5993 | 59.93% |
| CYP3A4 substrate | + | 0.7329 | 73.29% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8104 | 81.04% |
| CYP3A4 inhibition | - | 0.6655 | 66.55% |
| CYP2C9 inhibition | - | 0.6293 | 62.93% |
| CYP2C19 inhibition | - | 0.6704 | 67.04% |
| CYP2D6 inhibition | - | 0.6917 | 69.17% |
| CYP1A2 inhibition | - | 0.7423 | 74.23% |
| CYP2C8 inhibition | - | 0.7989 | 79.89% |
| CYP inhibitory promiscuity | + | 0.5286 | 52.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5260 | 52.60% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | - | 0.6878 | 68.78% |
| Skin corrosion | - | 0.8775 | 87.75% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7781 | 77.81% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5935 | 59.35% |
| skin sensitisation | - | 0.8006 | 80.06% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7710 | 77.10% |
| Acute Oral Toxicity (c) | III | 0.5127 | 51.27% |
| Estrogen receptor binding | + | 0.8372 | 83.72% |
| Androgen receptor binding | + | 0.7135 | 71.35% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.6606 | 66.06% |
| Aromatase binding | + | 0.7366 | 73.66% |
| PPAR gamma | + | 0.6846 | 68.46% |
| Honey bee toxicity | + | 0.6155 | 61.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 97.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 95.12% | 96.01% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.98% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.38% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.61% | 98.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.35% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.10% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.22% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.69% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.95% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.64% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.35% | 89.34% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.22% | 95.36% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.02% | 85.31% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.62% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.32% | 92.88% |
| CHEMBL5028 | O14672 | ADAM10 | 84.72% | 97.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.42% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.72% | 97.79% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.65% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.62% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.56% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.39% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.00% | 97.25% |
| CHEMBL268 | P43235 | Cathepsin K | 82.37% | 96.85% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.77% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.64% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.36% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.35% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.52% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.27% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.23% | 96.47% |
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compound!
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