Myrmicarin 217
| Internal ID | 1a8a782f-65b5-4de6-9e4c-5aa22044f2b0 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | (7R)-2-ethyl-3-propyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23N/c1-3-6-13-12(4-2)14-8-5-7-11-9-10-15(13)16(11)14/h11H,3-10H2,1-2H3/t11-/m1/s1 |
| InChI Key | AAILVETVJINXCS-LLVKDONJSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C15H23N |
| Molecular Weight | 217.35 g/mol |
| Exact Mass | 217.183049738 g/mol |
| Topological Polar Surface Area (TPSA) | 4.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (7R)-2-Ethyl-3-propyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-diene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.9280 | 92.80% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.3615 | 36.15% |
| OATP2B1 inhibitior | - | 0.8391 | 83.91% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7308 | 73.08% |
| P-glycoprotein inhibitior | - | 0.8316 | 83.16% |
| P-glycoprotein substrate | - | 0.7343 | 73.43% |
| CYP3A4 substrate | - | 0.5577 | 55.77% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | + | 0.3500 | 35.00% |
| CYP3A4 inhibition | - | 0.8558 | 85.58% |
| CYP2C9 inhibition | - | 0.6434 | 64.34% |
| CYP2C19 inhibition | + | 0.6539 | 65.39% |
| CYP2D6 inhibition | - | 0.6592 | 65.92% |
| CYP1A2 inhibition | + | 0.7379 | 73.79% |
| CYP2C8 inhibition | - | 0.8809 | 88.09% |
| CYP inhibitory promiscuity | + | 0.7574 | 75.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6542 | 65.42% |
| Eye corrosion | - | 0.9495 | 94.95% |
| Eye irritation | + | 0.7631 | 76.31% |
| Skin irritation | - | 0.6291 | 62.91% |
| Skin corrosion | - | 0.7923 | 79.23% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4460 | 44.60% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5415 | 54.15% |
| skin sensitisation | - | 0.7761 | 77.61% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5536 | 55.36% |
| Acute Oral Toxicity (c) | III | 0.5095 | 50.95% |
| Estrogen receptor binding | - | 0.6239 | 62.39% |
| Androgen receptor binding | - | 0.5585 | 55.85% |
| Thyroid receptor binding | - | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | - | 0.7427 | 74.27% |
| Aromatase binding | - | 0.8640 | 86.40% |
| PPAR gamma | - | 0.7603 | 76.03% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8979 | 89.79% |
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 | 97.83% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.56% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.66% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.80% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.22% | 96.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.05% | 97.47% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 84.39% | 95.27% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.19% | 89.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.50% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.34% | 99.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.86% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.94% | 95.34% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.12% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.95% | 97.50% |
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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| PubChem | 10656413 |
| LOTUS | LTS0250831 |
| wikiData | Q104907942 |