(4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene
| Internal ID | bf7c603e-d647-481c-992d-0c9671474671 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H56N2/c1-27-15-11-7-6-9-13-17-29-25-32-20-14-10-5-3-2-4-8-12-16-28-23-30(31(29)19-22-32)26-33(24-28)21-18-27/h4,8,27-31H,2-3,5-7,9-26H2,1H3/t27-,28-,29+,30+,31-/m0/s1 |
| InChI Key | ASUYCOBPLIZBDP-ALQXIODZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H56N2 |
| Molecular Weight | 456.80 g/mol |
| Exact Mass | 456.444349795 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 7.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene](https://plantaedb.com/storage/docs/compounds/2023/11/4s12s13s27s29s-4-methyl-116-diazatetracyclo25311121601329dotriacont-23-ene.jpg "2D Structure of (4S,12S,13S,27S,29S)-4-methyl-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | + | 0.6528 | 65.28% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5857 | 58.57% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6630 | 66.30% |
| P-glycoprotein inhibitior | - | 0.6605 | 66.05% |
| P-glycoprotein substrate | - | 0.7578 | 75.78% |
| CYP3A4 substrate | + | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4752 | 47.52% |
| CYP3A4 inhibition | - | 0.9770 | 97.70% |
| CYP2C9 inhibition | - | 0.9143 | 91.43% |
| CYP2C19 inhibition | - | 0.8981 | 89.81% |
| CYP2D6 inhibition | - | 0.7906 | 79.06% |
| CYP1A2 inhibition | - | 0.8825 | 88.25% |
| CYP2C8 inhibition | - | 0.7047 | 70.47% |
| CYP inhibitory promiscuity | - | 0.9096 | 90.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | + | 0.8261 | 82.61% |
| Eye irritation | - | 0.8071 | 80.71% |
| Skin irritation | + | 0.7383 | 73.83% |
| Skin corrosion | + | 0.8332 | 83.32% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7802 | 78.02% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7903 | 79.03% |
| Acute Oral Toxicity (c) | III | 0.6710 | 67.10% |
| Estrogen receptor binding | - | 0.5122 | 51.22% |
| Androgen receptor binding | - | 0.5566 | 55.66% |
| Thyroid receptor binding | + | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | - | 0.5430 | 54.30% |
| Aromatase binding | - | 0.5416 | 54.16% |
| PPAR gamma | - | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7705 | 77.05% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 94.25% | 94.78% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 92.89% | 97.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.17% | 95.88% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.17% | 99.18% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.70% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.75% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.87% | 93.67% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 85.73% | 98.57% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.32% | 88.42% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.53% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.42% | 97.64% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 84.02% | 99.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.92% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.73% | 82.69% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.58% | 83.57% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.96% | 96.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.90% | 85.14% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.27% | 95.27% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.92% | 98.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.45% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.02% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162869489 |
| LOTUS | LTS0212686 |
| wikiData | Q104918107 |