[3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropyl] dihydrogen phosphate
| Internal ID | ac6a0914-61dd-4b38-a1d2-79f0c9a3bfc7 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | [3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropyl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17) |
| InChI Key | PLSQMGZYOGSOCE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14N5O7P |
| Molecular Weight | 335.21 g/mol |
| Exact Mass | 335.06308480 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -2.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropyl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-amino-4-oxo-78-dihydro-3h-pteridin-6-yl-23-dihydroxypropyl-dihydrogen-phosphate.jpg "2D Structure of [3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropyl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7683 | 76.83% |
| Caco-2 | - | 0.9208 | 92.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.4459 | 44.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9517 | 95.17% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | - | 0.8942 | 89.42% |
| P-glycoprotein substrate | - | 0.5641 | 56.41% |
| CYP3A4 substrate | + | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.6890 | 68.90% |
| CYP2C9 inhibition | - | 0.8358 | 83.58% |
| CYP2C19 inhibition | - | 0.8156 | 81.56% |
| CYP2D6 inhibition | - | 0.8893 | 88.93% |
| CYP1A2 inhibition | - | 0.7661 | 76.61% |
| CYP2C8 inhibition | - | 0.8924 | 89.24% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5935 | 59.35% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7658 | 76.58% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6005 | 60.05% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6995 | 69.95% |
| Acute Oral Toxicity (c) | III | 0.5580 | 55.80% |
| Estrogen receptor binding | - | 0.5534 | 55.34% |
| Androgen receptor binding | + | 0.5684 | 56.84% |
| Thyroid receptor binding | + | 0.6553 | 65.53% |
| Glucocorticoid receptor binding | + | 0.6090 | 60.90% |
| Aromatase binding | + | 0.6204 | 62.04% |
| PPAR gamma | + | 0.5365 | 53.65% |
| Honey bee toxicity | - | 0.7145 | 71.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | - | 0.8303 | 83.03% |
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 | 97.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.37% | 91.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.20% | 96.12% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.70% | 83.82% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.67% | 94.01% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.44% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.09% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.51% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.61% | 91.11% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.05% | 93.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.65% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.42% | 92.68% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 82.24% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
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 | 135402026 |
| LOTUS | LTS0108599 |
| wikiData | Q105211196 |