[3-[2-(dimethylamino)-4-oxo-3H-pteridin-6-yl]-2,3-dihydroxypropyl] dihydrogen phosphate
| Internal ID | 09681577-a764-4fe0-86ab-2e6ecf67be8a |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | [3-[2-(dimethylamino)-4-oxo-3H-pteridin-6-yl]-2,3-dihydroxypropyl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16N5O7P/c1-16(2)11-14-9-7(10(19)15-11)13-5(3-12-9)8(18)6(17)4-23-24(20,21)22/h3,6,8,17-18H,4H2,1-2H3,(H2,20,21,22)(H,12,14,15,19) |
| InChI Key | PQIINIMTYXULNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16N5O7P |
| Molecular Weight | 361.25 g/mol |
| Exact Mass | 361.07873486 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -1.72 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3-[2-(dimethylamino)-4-oxo-3H-pteridin-6-yl]-2,3-dihydroxypropyl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-dimethylamino-4-oxo-3h-pteridin-6-yl-23-dihydroxypropyl-dihydrogen-phosphate.jpg "2D Structure of [3-[2-(dimethylamino)-4-oxo-3H-pteridin-6-yl]-2,3-dihydroxypropyl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7875 | 78.75% |
| Caco-2 | - | 0.9334 | 93.34% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5414 | 54.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8947 | 89.47% |
| P-glycoprotein inhibitior | - | 0.8358 | 83.58% |
| P-glycoprotein substrate | - | 0.5710 | 57.10% |
| CYP3A4 substrate | + | 0.5698 | 56.98% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8722 | 87.22% |
| CYP2C9 inhibition | - | 0.7743 | 77.43% |
| CYP2C19 inhibition | - | 0.8056 | 80.56% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | - | 0.6801 | 68.01% |
| CYP2C8 inhibition | - | 0.8872 | 88.72% |
| CYP inhibitory promiscuity | - | 0.9392 | 93.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9736 | 97.36% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7371 | 73.71% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6315 | 63.15% |
| Acute Oral Toxicity (c) | III | 0.5955 | 59.55% |
| Estrogen receptor binding | + | 0.5427 | 54.27% |
| Androgen receptor binding | + | 0.5896 | 58.96% |
| Thyroid receptor binding | + | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.5471 | 54.71% |
| Aromatase binding | + | 0.6528 | 65.28% |
| PPAR gamma | - | 0.5101 | 51.01% |
| Honey bee toxicity | - | 0.6386 | 63.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | - | 0.5770 | 57.70% |
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 | 98.20% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.15% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.78% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.25% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.16% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.52% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.76% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.52% | 97.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.51% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.36% | 99.17% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 87.01% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.11% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.73% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.32% | 89.67% |
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 | 135762064 |
| LOTUS | LTS0249789 |
| wikiData | Q105213246 |