10-Butan-2-yl-13-(hydroxymethyl)-9-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
| Internal ID | 79e10791-768f-4096-a2e2-d797f163dc97 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | 10-butan-2-yl-13-(hydroxymethyl)-9-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H25N3O2/c1-4-11(2)17-18(23)20-13(10-22)8-12-9-19-14-6-5-7-15(16(12)14)21(17)3/h5-7,9,11,13,17,19,22H,4,8,10H2,1-3H3,(H,20,23) |
| InChI Key | YPGSBXVZUVIXTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25N3O2 |
| Molecular Weight | 315.40 g/mol |
| Exact Mass | 315.19467705 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-Butan-2-yl-13-(hydroxymethyl)-9-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/6c28e9c0-855d-11ee-b50f-dde8806869d3.jpg "2D Structure of 10-Butan-2-yl-13-(hydroxymethyl)-9-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.7245 | 72.45% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3871 | 38.71% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.7480 | 74.80% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9040 | 90.40% |
| P-glycoprotein substrate | + | 0.6215 | 62.15% |
| CYP3A4 substrate | + | 0.5719 | 57.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7177 | 71.77% |
| CYP3A4 inhibition | - | 0.8131 | 81.31% |
| CYP2C9 inhibition | - | 0.7492 | 74.92% |
| CYP2C19 inhibition | - | 0.8045 | 80.45% |
| CYP2D6 inhibition | - | 0.8097 | 80.97% |
| CYP1A2 inhibition | - | 0.5211 | 52.11% |
| CYP2C8 inhibition | - | 0.8359 | 83.59% |
| CYP inhibitory promiscuity | - | 0.8320 | 83.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6791 | 67.91% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9982 | 99.82% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8197 | 81.97% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8743 | 87.43% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8273 | 82.73% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | - | 0.5904 | 59.04% |
| Androgen receptor binding | - | 0.6058 | 60.58% |
| Thyroid receptor binding | + | 0.5433 | 54.33% |
| Glucocorticoid receptor binding | + | 0.7774 | 77.74% |
| Aromatase binding | - | 0.6176 | 61.76% |
| PPAR gamma | + | 0.5374 | 53.74% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4308 | 43.08% |
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 | 99.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.94% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.91% | 97.79% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.92% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.68% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.21% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.37% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.60% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.37% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.15% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.78% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.46% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.64% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.82% | 98.59% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.64% | 89.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.63% | 90.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.61% | 96.47% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.54% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163037937 |
| LOTUS | LTS0001110 |
| wikiData | Q105351672 |