2-(2,8-Dioxo-1,7-diazatricyclo[7.3.0.03,7]dodec-9-en-6-yl)guanidine
| Internal ID | 59ba5ee5-6e37-4c00-92b3-2972fabbb6ec |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-(2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodec-9-en-6-yl)guanidine |
| SMILES (Canonical) | C1CN2C(=C1)C(=O)N3C(C2=O)CCC3N=C(N)N |
| SMILES (Isomeric) | C1CN2C(=C1)C(=O)N3C(C2=O)CCC3N=C(N)N |
| InChI | InChI=1S/C11H15N5O2/c12-11(13)14-8-4-3-7-9(17)15-5-1-2-6(15)10(18)16(7)8/h2,7-8H,1,3-5H2,(H4,12,13,14) |
| InChI Key | ZXJQQAITSWFEIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H15N5O2 |
| Molecular Weight | 249.27 g/mol |
| Exact Mass | 249.12257474 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-(2,8-Dioxo-1,7-diazatricyclo[7.3.0.03,7]dodec-9-en-6-yl)guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/2-28-dioxo-17-diazatricyclo730037dodec-9-en-6-ylguanidine.jpg "2D Structure of 2-(2,8-Dioxo-1,7-diazatricyclo[7.3.0.03,7]dodec-9-en-6-yl)guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.5379 | 53.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5625 | 56.25% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9457 | 94.57% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7092 | 70.92% |
| P-glycoprotein inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein substrate | - | 0.7455 | 74.55% |
| CYP3A4 substrate | - | 0.5396 | 53.96% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.8666 | 86.66% |
| CYP2C9 inhibition | - | 0.8198 | 81.98% |
| CYP2C19 inhibition | - | 0.7833 | 78.33% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.7066 | 70.66% |
| CYP2C8 inhibition | - | 0.9045 | 90.45% |
| CYP inhibitory promiscuity | - | 0.9628 | 96.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9232 | 92.32% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5463 | 54.63% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6539 | 65.39% |
| Acute Oral Toxicity (c) | III | 0.5143 | 51.43% |
| Estrogen receptor binding | + | 0.5482 | 54.82% |
| Androgen receptor binding | + | 0.5349 | 53.49% |
| Thyroid receptor binding | + | 0.5423 | 54.23% |
| Glucocorticoid receptor binding | + | 0.6066 | 60.66% |
| Aromatase binding | - | 0.5310 | 53.10% |
| PPAR gamma | + | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.7980 | 79.80% |
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 | 95.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.36% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.35% | 90.24% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.97% | 91.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.38% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.12% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.97% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.75% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.61% | 98.46% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.74% | 93.40% |
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 | 73838115 |
| LOTUS | LTS0034964 |
| wikiData | Q105385567 |