(1S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylic acid
| Internal ID | ab8fc79e-f9ef-4ef4-917a-31d1a7a4bf32 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines |
| IUPAC Name | (1S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylic acid |
| SMILES (Canonical) | CCCCCCCC1CC2CCC3=C(C(=NC(=N1)N23)C)C(=O)O |
| SMILES (Isomeric) | CCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=NC(=N1)N23)C)C(=O)O |
| InChI | InChI=1S/C18H27N3O2/c1-3-4-5-6-7-8-13-11-14-9-10-15-16(17(22)23)12(2)19-18(20-13)21(14)15/h13-14H,3-11H2,1-2H3,(H,22,23)/t13-,14+/m1/s1 |
| InChI Key | POLLUERWBGBCBB-KGLIPLIRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27N3O2 |
| Molecular Weight | 317.40 g/mol |
| Exact Mass | 317.21032711 g/mol |
| Topological Polar Surface Area (TPSA) | 65.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (1S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1s10r-10-heptyl-6-methyl-7912-triazatricyclo6310412dodeca-468-triene-5-carboxylic-acid.jpg "2D Structure of (1S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.6645 | 66.45% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5410 | 54.10% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7073 | 70.73% |
| P-glycoprotein inhibitior | - | 0.8351 | 83.51% |
| P-glycoprotein substrate | - | 0.5514 | 55.14% |
| CYP3A4 substrate | + | 0.5581 | 55.81% |
| CYP2C9 substrate | - | 0.6188 | 61.88% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.7055 | 70.55% |
| CYP2C9 inhibition | - | 0.6556 | 65.56% |
| CYP2C19 inhibition | - | 0.7578 | 75.78% |
| CYP2D6 inhibition | - | 0.8286 | 82.86% |
| CYP1A2 inhibition | - | 0.6596 | 65.96% |
| CYP2C8 inhibition | - | 0.5719 | 57.19% |
| CYP inhibitory promiscuity | - | 0.6967 | 69.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6309 | 63.09% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | - | 0.7433 | 74.33% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6822 | 68.22% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5064 | 50.64% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | III | 0.4544 | 45.44% |
| Estrogen receptor binding | + | 0.6449 | 64.49% |
| Androgen receptor binding | + | 0.6058 | 60.58% |
| Thyroid receptor binding | + | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.5868 | 58.68% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.9770 | 97.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6521 | 65.21% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 96.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.45% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.92% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.03% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.01% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.49% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.28% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.60% | 90.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.37% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.75% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.63% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.55% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.49% | 83.82% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.42% | 91.81% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.98% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162819889 |
| LOTUS | LTS0139012 |
| wikiData | Q105212499 |