2-[3-[(1R,4R,6R,9R)-9-(4-amino-2-oxopyrimidin-1-yl)-6-hydroxy-3-hydroxyimino-2,8-dioxa-5-azabicyclo[4.3.1]decan-4-yl]propyl]guanidine
| Internal ID | 16baa93f-4d83-48eb-8fd4-25cb2852a05d |
| Taxonomy | Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines |
| IUPAC Name | 2-[3-[(1R,4R,6R,9R)-9-(4-amino-2-oxopyrimidin-1-yl)-6-hydroxy-3-hydroxyimino-2,8-dioxa-5-azabicyclo[4.3.1]decan-4-yl]propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24N8O5/c16-10-3-5-23(14(24)20-10)12-9-6-15(25,7-27-12)21-8(11(22-26)28-9)2-1-4-19-13(17)18/h3,5,8-9,12,21,25-26H,1-2,4,6-7H2,(H2,16,20,24)(H4,17,18,19)/t8-,9-,12-,15-/m1/s1 |
| InChI Key | ALPHITMCKFMALM-YGDJUROISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24N8O5 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.18696590 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -2.37 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[3-[(1R,4R,6R,9R)-9-(4-amino-2-oxopyrimidin-1-yl)-6-hydroxy-3-hydroxyimino-2,8-dioxa-5-azabicyclo[4.3.1]decan-4-yl]propyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/36793c10-7f9f-11ee-96b4-e327e7c6190e.jpg "2D Structure of 2-[3-[(1R,4R,6R,9R)-9-(4-amino-2-oxopyrimidin-1-yl)-6-hydroxy-3-hydroxyimino-2,8-dioxa-5-azabicyclo[4.3.1]decan-4-yl]propyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9050 | 90.50% |
| Caco-2 | - | 0.7741 | 77.41% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4222 | 42.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7061 | 70.61% |
| BSEP inhibitior | - | 0.5672 | 56.72% |
| P-glycoprotein inhibitior | - | 0.6284 | 62.84% |
| P-glycoprotein substrate | + | 0.6919 | 69.19% |
| CYP3A4 substrate | + | 0.6077 | 60.77% |
| CYP2C9 substrate | - | 0.5815 | 58.15% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.5150 | 51.50% |
| CYP2C9 inhibition | - | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.8754 | 87.54% |
| CYP1A2 inhibition | - | 0.7331 | 73.31% |
| CYP2C8 inhibition | - | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | - | 0.8641 | 86.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5473 | 54.73% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9801 | 98.01% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.5953 | 59.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5102 | 51.02% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.8246 | 82.46% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6237 | 62.37% |
| Acute Oral Toxicity (c) | III | 0.5985 | 59.85% |
| Estrogen receptor binding | + | 0.7534 | 75.34% |
| Androgen receptor binding | + | 0.7406 | 74.06% |
| Thyroid receptor binding | + | 0.6852 | 68.52% |
| Glucocorticoid receptor binding | + | 0.6388 | 63.88% |
| Aromatase binding | + | 0.5794 | 57.94% |
| PPAR gamma | + | 0.5449 | 54.49% |
| Honey bee toxicity | - | 0.8425 | 84.25% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7526 | 75.26% |
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 | 98.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.54% | 94.45% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 92.69% | 87.16% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.57% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.39% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.39% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.10% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.88% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.79% | 95.93% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.65% | 80.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.57% | 94.75% |
| CHEMBL1980 | Q14524 | Sodium channel protein type V alpha subunit | 82.40% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
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 | 162859025 |
| LOTUS | LTS0087903 |
| wikiData | Q104914260 |