11,12-Dihydroxy-15-oxa-1,3,6,8-tetrazatetracyclo[6.5.1.110,13.04,14]pentadeca-2,4(14)-diene-5,7-dione
| Internal ID | e5ead379-f503-450b-9667-d682788a68f8 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines |
| IUPAC Name | 11,12-dihydroxy-15-oxa-1,3,6,8-tetrazatetracyclo[6.5.1.110,13.04,14]pentadeca-2,4(14)-diene-5,7-dione |
| SMILES (Canonical) | C1C2C(C(C(O2)N3C=NC4=C3N1C(=O)NC4=O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(O2)N3C=NC4=C3N1C(=O)NC4=O)O)O |
| InChI | InChI=1S/C10H10N4O5/c15-5-3-1-13-8-4(7(17)12-10(13)18)11-2-14(8)9(19-3)6(5)16/h2-3,5-6,9,15-16H,1H2,(H,12,17,18) |
| InChI Key | ZZCRHLWLBFCBOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10N4O5 |
| Molecular Weight | 266.21 g/mol |
| Exact Mass | 266.06511943 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11,12-Dihydroxy-15-oxa-1,3,6,8-tetrazatetracyclo[6.5.1.110,13.04,14]pentadeca-2,4(14)-diene-5,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/53b3d2e0-875c-11ee-9ed7-cf8ada4b8f02.jpg "2D Structure of 11,12-Dihydroxy-15-oxa-1,3,6,8-tetrazatetracyclo[6.5.1.110,13.04,14]pentadeca-2,4(14)-diene-5,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8623 | 86.23% |
| Caco-2 | - | 0.9274 | 92.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4901 | 49.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9589 | 95.89% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9223 | 92.23% |
| P-glycoprotein inhibitior | - | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.8588 | 85.88% |
| CYP3A4 substrate | - | 0.5251 | 52.51% |
| CYP2C9 substrate | - | 0.6020 | 60.20% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.9941 | 99.41% |
| CYP2C9 inhibition | - | 0.9212 | 92.12% |
| CYP2C19 inhibition | - | 0.8904 | 89.04% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.7624 | 76.24% |
| CYP2C8 inhibition | - | 0.9703 | 97.03% |
| CYP inhibitory promiscuity | - | 0.9895 | 98.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6674 | 66.74% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6987 | 69.87% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7337 | 73.37% |
| skin sensitisation | - | 0.8890 | 88.90% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5222 | 52.22% |
| Acute Oral Toxicity (c) | III | 0.5385 | 53.85% |
| Estrogen receptor binding | - | 0.6378 | 63.78% |
| Androgen receptor binding | - | 0.6958 | 69.58% |
| Thyroid receptor binding | - | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | - | 0.6783 | 67.83% |
| Aromatase binding | + | 0.6301 | 63.01% |
| PPAR gamma | + | 0.5933 | 59.33% |
| Honey bee toxicity | - | 0.9029 | 90.29% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7051 | 70.51% |
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 | 95.77% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.93% | 99.23% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 92.90% | 95.48% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.86% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.32% | 95.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.46% | 80.33% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 82.93% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.07% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.79% | 94.75% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.12% | 88.84% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.10% | 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 | 163081146 |
| LOTUS | LTS0118959 |
| wikiData | Q105386683 |