Mirabilin G
| Internal ID | de9ec5fa-a7b9-4699-90db-7a7031cb6789 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1S,4S,10S,12R)-9-[(E)-hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H27N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h6-7,11-12,14-15H,3-5,8-10H2,1-2H3,(H3,18,19,20)/b7-6+/t11-,12-,14-,15+/m0/s1 |
| InChI Key | XPYZAFRSQMDKPJ-OFQNNGORSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27N3 |
| Molecular Weight | 273.40 g/mol |
| Exact Mass | 273.220497874 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL478967 |
| (1S,4S,10S,12R)-9-[(E)-Hex-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.7903 | 79.03% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4882 | 48.82% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8372 | 83.72% |
| P-glycoprotein inhibitior | - | 0.8901 | 89.01% |
| P-glycoprotein substrate | + | 0.6499 | 64.99% |
| CYP3A4 substrate | + | 0.5678 | 56.78% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8056 | 80.56% |
| CYP3A4 inhibition | - | 0.9031 | 90.31% |
| CYP2C9 inhibition | - | 0.7123 | 71.23% |
| CYP2C19 inhibition | - | 0.6894 | 68.94% |
| CYP2D6 inhibition | - | 0.7294 | 72.94% |
| CYP1A2 inhibition | - | 0.6326 | 63.26% |
| CYP2C8 inhibition | + | 0.4797 | 47.97% |
| CYP inhibitory promiscuity | + | 0.5987 | 59.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5879 | 58.79% |
| Eye corrosion | - | 0.9695 | 96.95% |
| Eye irritation | - | 0.9975 | 99.75% |
| Skin irritation | - | 0.7295 | 72.95% |
| Skin corrosion | - | 0.8602 | 86.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8610 | 86.10% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6162 | 61.62% |
| skin sensitisation | - | 0.7720 | 77.20% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6062 | 60.62% |
| Acute Oral Toxicity (c) | III | 0.5140 | 51.40% |
| Estrogen receptor binding | + | 0.7202 | 72.02% |
| Androgen receptor binding | + | 0.6546 | 65.46% |
| Thyroid receptor binding | + | 0.7504 | 75.04% |
| Glucocorticoid receptor binding | + | 0.7076 | 70.76% |
| Aromatase binding | + | 0.5517 | 55.17% |
| PPAR gamma | + | 0.6050 | 60.50% |
| Honey bee toxicity | - | 0.9171 | 91.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 96.74% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.51% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.07% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.93% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.63% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.26% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.85% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.69% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.67% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.76% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.16% | 95.27% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.63% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11832570 |
| LOTUS | LTS0233628 |
| wikiData | Q105339174 |