(10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
| Internal ID | 43e6b387-6bc5-4762-8633-2441501caf85 |
| 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 | (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-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/C16H21N3O2/c1-9(2)15-16(21)18-11(8-20)6-10-7-17-12-4-3-5-13(19-15)14(10)12/h3-5,7,9,11,15,17,19-20H,6,8H2,1-2H3,(H,18,21)/t11-,15-/m0/s1 |
| InChI Key | AXVANMLUKNGODF-NHYWBVRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21N3O2 |
| Molecular Weight | 287.36 g/mol |
| Exact Mass | 287.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 77.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| BDBM50290875 |
| (S)-13-Hydroxymethyl-10-((S)-isopropyl)-3,9,12-triaza-tricyclo[6.6.1.0*4,15*]pentadeca-1,4,6,8(15)-tetraen-11-one |
![2D Structure of (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/788b0af0-859a-11ee-8cab-3bb83fdca3c4.jpg "2D Structure of (10S,13S)-13-(hydroxymethyl)-10-propan-2-yl-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 | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.5258 | 52.58% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6309 | 63.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.7245 | 72.45% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6516 | 65.16% |
| P-glycoprotein inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein substrate | + | 0.5125 | 51.25% |
| CYP3A4 substrate | + | 0.5541 | 55.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7699 | 76.99% |
| CYP3A4 inhibition | - | 0.8806 | 88.06% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.7804 | 78.04% |
| CYP2D6 inhibition | - | 0.8845 | 88.45% |
| CYP1A2 inhibition | - | 0.5916 | 59.16% |
| CYP2C8 inhibition | - | 0.8653 | 86.53% |
| CYP inhibitory promiscuity | - | 0.6985 | 69.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7345 | 73.45% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9968 | 99.68% |
| Skin irritation | - | 0.7831 | 78.31% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7227 | 72.27% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7044 | 70.44% |
| Acute Oral Toxicity (c) | III | 0.6555 | 65.55% |
| Estrogen receptor binding | - | 0.5825 | 58.25% |
| Androgen receptor binding | - | 0.5374 | 53.74% |
| Thyroid receptor binding | - | 0.6184 | 61.84% |
| Glucocorticoid receptor binding | - | 0.4777 | 47.77% |
| Aromatase binding | - | 0.4886 | 48.86% |
| PPAR gamma | - | 0.5339 | 53.39% |
| Honey bee toxicity | - | 0.8749 | 87.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.6481 | 64.81% |
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 | 98.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.53% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.27% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.20% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.70% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.74% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.66% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.32% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.01% | 98.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.91% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.62% | 83.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.10% | 91.49% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.38% | 97.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.46% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.66% | 93.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.56% | 95.93% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.42% | 89.92% |
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 | 14058443 |
| LOTUS | LTS0208950 |
| wikiData | Q104920832 |