N-Methylsolasodine
| Internal ID | 15be8d2d-2e99-4a15-8064-76a5362f95b6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Spirosolanes and derivatives |
| IUPAC Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-1',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)N(C1)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C |
| InChI | InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1 |
| InChI Key | RPNUGHPOPSPHKR-XMSHHSNWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H45NO2 |
| Molecular Weight | 427.70 g/mol |
| Exact Mass | 427.345029678 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL519472 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5135 | 51.35% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3765 | 37.65% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8722 | 87.22% |
| P-glycoprotein inhibitior | - | 0.5756 | 57.56% |
| P-glycoprotein substrate | + | 0.6848 | 68.48% |
| CYP3A4 substrate | + | 0.7386 | 73.86% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.7218 | 72.18% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | - | 0.9127 | 91.27% |
| CYP2C19 inhibition | - | 0.8870 | 88.70% |
| CYP2D6 inhibition | - | 0.8070 | 80.70% |
| CYP1A2 inhibition | - | 0.8631 | 86.31% |
| CYP2C8 inhibition | + | 0.5824 | 58.24% |
| CYP inhibitory promiscuity | - | 0.9762 | 97.62% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5667 | 56.67% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9709 | 97.09% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.8638 | 86.38% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6936 | 69.36% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8249 | 82.49% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7153 | 71.53% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.7509 | 75.09% |
| Androgen receptor binding | + | 0.6901 | 69.01% |
| Thyroid receptor binding | + | 0.6742 | 67.42% |
| Glucocorticoid receptor binding | + | 0.7547 | 75.47% |
| Aromatase binding | + | 0.6471 | 64.71% |
| PPAR gamma | + | 0.5315 | 53.15% |
| Honey bee toxicity | - | 0.7119 | 71.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5926 | 59.26% |
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 | 98.75% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.40% | 89.05% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 93.14% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.56% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.04% | 95.88% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.91% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.64% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.53% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.10% | 95.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.55% | 94.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.54% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.27% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.05% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.53% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.40% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.52% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.20% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.40% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.93% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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