16-Methyl-4-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadecan-5-yl)-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
| Internal ID | 1c096e24-b911-43ab-ad52-5cbead676697 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 16-methyl-4-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadecan-5-yl)-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48N4/c1-19-12-22-15-30-26(31(16-19)24(22)5-3-9-34-31)7-8-28(36-30)23-13-27-29(33-18-23)14-21-11-20(2)17-32(27)25(21)6-4-10-35-32/h13,18-22,24-26,28,30,34-36H,3-12,14-17H2,1-2H3 |
| InChI Key | IRZUNWKJFGYZDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48N4 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.38789755 g/mol |
| Topological Polar Surface Area (TPSA) | 49.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 16-Methyl-4-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadecan-5-yl)-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene](https://plantaedb.com/storage/docs/compounds/2023/11/d61f7130-8619-11ee-8c3c-17ea87268c62.jpg "2D Structure of 16-Methyl-4-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadecan-5-yl)-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | - | 0.7259 | 72.59% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5365 | 53.65% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8837 | 88.37% |
| P-glycoprotein inhibitior | + | 0.6629 | 66.29% |
| P-glycoprotein substrate | + | 0.6047 | 60.47% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.5413 | 54.13% |
| CYP3A4 inhibition | - | 0.8180 | 81.80% |
| CYP2C9 inhibition | - | 0.8793 | 87.93% |
| CYP2C19 inhibition | - | 0.7995 | 79.95% |
| CYP2D6 inhibition | - | 0.6175 | 61.75% |
| CYP1A2 inhibition | - | 0.5543 | 55.43% |
| CYP2C8 inhibition | + | 0.6185 | 61.85% |
| CYP inhibitory promiscuity | - | 0.8787 | 87.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7423 | 74.23% |
| Eye corrosion | - | 0.9547 | 95.47% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | - | 0.6511 | 65.11% |
| Skin corrosion | - | 0.8203 | 82.03% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8295 | 82.95% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7962 | 79.62% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7299 | 72.99% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4710 | 47.10% |
| Acute Oral Toxicity (c) | III | 0.5182 | 51.82% |
| Estrogen receptor binding | + | 0.7548 | 75.48% |
| Androgen receptor binding | + | 0.7038 | 70.38% |
| Thyroid receptor binding | + | 0.6128 | 61.28% |
| Glucocorticoid receptor binding | + | 0.6625 | 66.25% |
| Aromatase binding | + | 0.6760 | 67.60% |
| PPAR gamma | - | 0.5113 | 51.13% |
| Honey bee toxicity | - | 0.7187 | 71.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6652 | 66.52% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.33% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.15% | 97.53% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.44% | 95.51% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 92.40% | 94.55% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.14% | 99.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.91% | 92.94% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.84% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.86% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 90.18% | 98.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.95% | 86.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.88% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.40% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.18% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.79% | 85.14% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 80.66% | 97.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 75628018 |
| LOTUS | LTS0274655 |
| wikiData | Q105119333 |