Dehydrocoformycin
| Internal ID | 4de91cbb-14ff-483e-aa02-0f9d60cdaeb3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one |
| SMILES (Canonical) | C1C(=O)C2=C(NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O |
| SMILES (Isomeric) | C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
| InChI | InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1 |
| InChI Key | PICFAMQFTUCMDC-PNHWDRBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14N4O5 |
| Molecular Weight | 282.25 g/mol |
| Exact Mass | 282.09641956 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 8-Oxocoformycin |
| 3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one |
| C02243 |
| SCHEMBL4408569 |
| CHEBI:16299 |
| PICFAMQFTUCMDC-PNHWDRBUSA-N |
| 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one |
| Q27101839 |
| 3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d] [1,3]diazepin-8(3H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7255 | 72.55% |
| Caco-2 | - | 0.8486 | 84.86% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Nucleus | 0.4868 | 48.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8621 | 86.21% |
| P-glycoprotein inhibitior | - | 0.9241 | 92.41% |
| P-glycoprotein substrate | - | 0.8795 | 87.95% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.9551 | 95.51% |
| CYP2C9 inhibition | - | 0.9112 | 91.12% |
| CYP2C19 inhibition | - | 0.8961 | 89.61% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.8116 | 81.16% |
| CYP2C8 inhibition | - | 0.9499 | 94.99% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6692 | 66.92% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.6861 | 68.61% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6909 | 69.09% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | - | 0.8110 | 81.10% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8667 | 86.67% |
| Acute Oral Toxicity (c) | III | 0.5244 | 52.44% |
| Estrogen receptor binding | - | 0.6923 | 69.23% |
| Androgen receptor binding | - | 0.7344 | 73.44% |
| Thyroid receptor binding | - | 0.5763 | 57.63% |
| Glucocorticoid receptor binding | - | 0.6105 | 61.05% |
| Aromatase binding | + | 0.7495 | 74.95% |
| PPAR gamma | + | 0.6421 | 64.21% |
| Honey bee toxicity | - | 0.9040 | 90.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8605 | 86.05% |
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 | 96.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.75% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.08% | 95.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.97% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.46% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.79% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.01% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.28% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 439686 |
| LOTUS | LTS0166478 |
| wikiData | Q27101839 |