3-Amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one
| Internal ID | 8ff3c121-4c9d-4d11-bd69-56b40827a750 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines > Tetrodotoxins |
| IUPAC Name | 3-amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| SMILES (Canonical) | C1C2C(N=C(NC23C(C(C1(CO)O)OC(=O)C3O)O)N)O |
| SMILES (Isomeric) | C1C2C(N=C(NC23C(C(C1(CO)O)OC(=O)C3O)O)N)O |
| InChI | InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14) |
| InChI Key | MUWJNPOMZLQMND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H17N3O7 |
| Molecular Weight | 303.27 g/mol |
| Exact Mass | 303.10664989 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -4.60 |
| Atomic LogP (AlogP) | -4.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-Amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/3258d780-7f40-11ee-9a08-b3a3f907b592.jpg "2D Structure of 3-Amino-5,8,12,13-tetrahydroxy-8-(hydroxymethyl)-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7638 | 76.38% |
| Caco-2 | - | 0.9212 | 92.12% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4540 | 45.40% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein inhibitior | - | 0.9342 | 93.42% |
| P-glycoprotein substrate | - | 0.6355 | 63.55% |
| CYP3A4 substrate | + | 0.5630 | 56.30% |
| CYP2C9 substrate | - | 0.8122 | 81.22% |
| CYP2D6 substrate | - | 0.8082 | 80.82% |
| CYP3A4 inhibition | - | 0.9850 | 98.50% |
| CYP2C9 inhibition | - | 0.9248 | 92.48% |
| CYP2C19 inhibition | - | 0.8980 | 89.80% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8538 | 85.38% |
| CYP2C8 inhibition | - | 0.8708 | 87.08% |
| CYP inhibitory promiscuity | - | 0.9857 | 98.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9688 | 96.88% |
| Skin irritation | - | 0.7790 | 77.90% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6779 | 67.79% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | - | 0.7053 | 70.53% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6448 | 64.48% |
| Acute Oral Toxicity (c) | III | 0.5286 | 52.86% |
| Estrogen receptor binding | + | 0.6757 | 67.57% |
| Androgen receptor binding | - | 0.5706 | 57.06% |
| Thyroid receptor binding | + | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | + | 0.6758 | 67.58% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6136 | 61.36% |
| Honey bee toxicity | - | 0.8252 | 82.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9570 | 95.70% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.49% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.02% | 92.32% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.12% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.98% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.81% | 97.25% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.72% | 80.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.18% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.18% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73062535 |
| LOTUS | LTS0036301 |
| wikiData | Q105172773 |