formycin A
| Internal ID | 047263ea-ebea-4a1c-b72d-cdc25d095c9a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| SMILES (Canonical) | C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O |
| SMILES (Isomeric) | C1=NC2=C(NN=C2C(=N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
| InChI | InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1 |
| InChI Key | KBHMEHLJSZMEMI-KSYZLYKTSA-N |
| Popularity | 300 references in papers |
| Molecular Formula | C10H13N5O4 |
| Molecular Weight | 267.24 g/mol |
| Exact Mass | 267.09675391 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -1.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| Formycin |
| 6742-12-7 |
| (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol |
| CHEBI:42452 |
| (2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| FMC |
| NSC 102811 |
| 2qtt |
| 1nc3 |
| 8-Aza-9-deazaadenosine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7873 | 78.73% |
| Caco-2 | - | 0.9608 | 96.08% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3228 | 32.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein inhibitior | - | 0.9380 | 93.80% |
| P-glycoprotein substrate | - | 0.8846 | 88.46% |
| CYP3A4 substrate | - | 0.5777 | 57.77% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.9210 | 92.10% |
| CYP2C19 inhibition | - | 0.8888 | 88.88% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.7932 | 79.32% |
| CYP2C8 inhibition | - | 0.7924 | 79.24% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8084 | 80.84% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.6745 | 67.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7014 | 70.14% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6520 | 65.20% |
| skin sensitisation | - | 0.8526 | 85.26% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5946 | 59.46% |
| Acute Oral Toxicity (c) | III | 0.6437 | 64.37% |
| Estrogen receptor binding | - | 0.5364 | 53.64% |
| Androgen receptor binding | - | 0.4910 | 49.10% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | - | 0.4765 | 47.65% |
| Aromatase binding | + | 0.7109 | 71.09% |
| PPAR gamma | + | 0.7251 | 72.51% |
| Honey bee toxicity | - | 0.9199 | 91.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9178 | 91.78% |
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 | 96.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.21% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.66% | 98.05% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 86.47% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
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 | 447199 |
| LOTUS | LTS0018995 |
| wikiData | Q27120468 |