23-Methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
| Internal ID | d9239e6f-fa8e-4805-a942-041e619b51b9 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | 23-methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane |
| SMILES (Canonical) | CC1CN2CCCC3C2OC1CCCCCCC4CCCN5C4OC(CCCCCC3)CC5 |
| SMILES (Isomeric) | CC1CN2CCCC3C2OC1CCCCCCC4CCCN5C4OC(CCCCCC3)CC5 |
| InChI | InChI=1S/C29H52N2O2/c1-23-22-31-20-11-15-25-13-6-2-4-8-16-26-18-21-30-19-10-14-24(28(30)32-26)12-7-3-5-9-17-27(23)33-29(25)31/h23-29H,2-22H2,1H3 |
| InChI Key | XGHNUYXDUZWZFV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H52N2O2 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.40287891 g/mol |
| Topological Polar Surface Area (TPSA) | 24.90 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 23-Methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane](https://plantaedb.com/storage/docs/compounds/2023/11/23-methyl-930-dioxa-1125-diazapentacyclo206228110101502529dotriacontane.jpg "2D Structure of 23-Methyl-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.6084 | 60.84% |
| Blood Brain Barrier | + | 0.9379 | 93.79% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.3730 | 37.30% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6016 | 60.16% |
| P-glycoprotein inhibitior | - | 0.6991 | 69.91% |
| P-glycoprotein substrate | - | 0.7644 | 76.44% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7128 | 71.28% |
| CYP3A4 inhibition | - | 0.9557 | 95.57% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.6221 | 62.21% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.7421 | 74.21% |
| CYP2C8 inhibition | - | 0.8380 | 83.80% |
| CYP inhibitory promiscuity | - | 0.9137 | 91.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5885 | 58.85% |
| Eye corrosion | - | 0.9494 | 94.94% |
| Eye irritation | - | 0.6662 | 66.62% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.7852 | 78.52% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4642 | 46.42% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.8151 | 81.51% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4947 | 49.47% |
| Acute Oral Toxicity (c) | III | 0.6857 | 68.57% |
| Estrogen receptor binding | - | 0.5228 | 52.28% |
| Androgen receptor binding | - | 0.5976 | 59.76% |
| Thyroid receptor binding | - | 0.4875 | 48.75% |
| Glucocorticoid receptor binding | - | 0.6082 | 60.82% |
| Aromatase binding | - | 0.5509 | 55.09% |
| PPAR gamma | - | 0.6800 | 68.00% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.8543 | 85.43% |
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 |
|---|---|---|---|---|
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 95.30% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.55% | 97.25% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 92.61% | 99.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.95% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.77% | 98.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.81% | 98.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.58% | 98.46% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 87.23% | 97.92% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.48% | 99.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.24% | 96.09% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.64% | 95.27% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.23% | 98.99% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.32% | 95.52% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.73% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.70% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.19% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.11% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.62% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.69% | 100.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.99% | 96.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.97% | 93.56% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.77% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14395608 |
| LOTUS | LTS0186483 |
| wikiData | Q104394651 |