8-Oxodeoxycoformycin
| Internal ID | 9950c23e-0411-47a0-8536-7856fe067786 |
| Taxonomy | Organoheterocyclic compounds > Imidazodiazepines |
| IUPAC Name | 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/t6-,8+,9+/m0/s1 |
| InChI Key | PNAAOYLIDNSLKV-NBEYISGCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H14N4O4 |
| Molecular Weight | 266.25 g/mol |
| Exact Mass | 266.10150494 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| dehydrodeoxycoformycin |
| C02957 |
| AC1L9876 |
| SureCN6407434 |
| SCHEMBL6407434 |
| CHEBI:27419 |
| 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one |
| Q27103120 |
| 3-(2-deoxy-beta-D-erythro-pentofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one |
| 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,7-dihydroimidazo[4,5-d][1,3]diazepin-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | - | 0.8453 | 84.53% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.6481 | 64.81% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8705 | 87.05% |
| P-glycoprotein inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein substrate | - | 0.8461 | 84.61% |
| CYP3A4 substrate | + | 0.5271 | 52.71% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.9459 | 94.59% |
| CYP2C9 inhibition | - | 0.8908 | 89.08% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.8377 | 83.77% |
| CYP2C8 inhibition | - | 0.8986 | 89.86% |
| CYP inhibitory promiscuity | - | 0.9275 | 92.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.7407 | 74.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7091 | 70.91% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7648 | 76.48% |
| skin sensitisation | - | 0.8454 | 84.54% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7561 | 75.61% |
| Acute Oral Toxicity (c) | III | 0.5777 | 57.77% |
| Estrogen receptor binding | - | 0.5213 | 52.13% |
| Androgen receptor binding | - | 0.7159 | 71.59% |
| Thyroid receptor binding | + | 0.5306 | 53.06% |
| Glucocorticoid receptor binding | + | 0.5428 | 54.28% |
| Aromatase binding | + | 0.5955 | 59.55% |
| PPAR gamma | + | 0.6541 | 65.41% |
| Honey bee toxicity | - | 0.7883 | 78.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7534 | 75.34% |
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 | 97.30% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.76% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.24% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.63% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.92% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.91% | 89.34% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.45% | 95.83% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.03% | 98.46% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.75% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.43% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.22% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.24% | 91.38% |
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 | 439866 |
| LOTUS | LTS0162294 |
| wikiData | Q27103120 |