(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
| Internal ID | a84043ab-86fb-4918-91c5-20c79ce25db4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes |
| IUPAC Name | (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H47NO3/c1-17(23-10-11-26(2,32)16-29(23)5)25-24(31)15-22-20-7-6-18-14-19(30)8-12-27(18,3)21(20)9-13-28(22,25)4/h6,17,19-25,30-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1 |
| InChI Key | JTBAWWCDNDKCDH-NCGAYPANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H47NO3 |
| Molecular Weight | 445.70 g/mol |
| Exact Mass | 445.35559436 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| UNII-37P8E5LJ3X |
| Q15425269 |
![2D Structure of (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol](https://plantaedb.com/storage/docs/compounds/2023/07/pingbeinine.jpg "2D Structure of (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | - | 0.6002 | 60.02% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4953 | 49.53% |
| OATP2B1 inhibitior | - | 0.5796 | 57.96% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8224 | 82.24% |
| P-glycoprotein inhibitior | - | 0.6369 | 63.69% |
| P-glycoprotein substrate | + | 0.7363 | 73.63% |
| CYP3A4 substrate | + | 0.7376 | 73.76% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.8980 | 89.80% |
| CYP2C9 inhibition | - | 0.8690 | 86.90% |
| CYP2C19 inhibition | - | 0.9108 | 91.08% |
| CYP2D6 inhibition | - | 0.5159 | 51.59% |
| CYP1A2 inhibition | - | 0.8741 | 87.41% |
| CYP2C8 inhibition | + | 0.4537 | 45.37% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9747 | 97.47% |
| Skin irritation | - | 0.7152 | 71.52% |
| Skin corrosion | - | 0.8913 | 89.13% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6417 | 64.17% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9232 | 92.32% |
| Acute Oral Toxicity (c) | III | 0.4435 | 44.35% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.7694 | 76.94% |
| Thyroid receptor binding | + | 0.5685 | 56.85% |
| Glucocorticoid receptor binding | + | 0.7121 | 71.21% |
| Aromatase binding | + | 0.5768 | 57.68% |
| PPAR gamma | + | 0.5188 | 51.88% |
| Honey bee toxicity | - | 0.7391 | 73.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.3995 | 39.95% |
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 | 98.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 93.94% | 95.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.58% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.33% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.93% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.27% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.35% | 93.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.97% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.98% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.90% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.46% | 92.86% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.26% | 93.40% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.20% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.17% | 98.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.66% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.42% | 91.03% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.14% | 98.46% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.50% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.41% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.14% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.88% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.01% | 96.43% |
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