2-(dimethylamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one
| Internal ID | 7d40afa2-1629-4f40-8b82-70042a091b05 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | 2-(dimethylamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H15N5O4/c1-16(2)11-14-9-7(10(20)15-11)13-5(3-12-9)8(19)6(18)4-17/h3,6,8,17-19H,4H2,1-2H3,(H,12,14,15,20)/t6-,8-/m0/s1 |
| InChI Key | PSGUSLAMAUBMIK-XPUUQOCRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H15N5O4 |
| Molecular Weight | 281.27 g/mol |
| Exact Mass | 281.11240398 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -1.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-(dimethylamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-dimethylamino-6-1s2s-123-trihydroxypropyl-3h-pteridin-4-one.jpg "2D Structure of 2-(dimethylamino)-6-[(1S,2S)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9465 | 94.65% |
| Caco-2 | - | 0.9282 | 92.82% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3646 | 36.46% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9377 | 93.77% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7748 | 77.48% |
| P-glycoprotein inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein substrate | - | 0.6525 | 65.25% |
| CYP3A4 substrate | - | 0.5150 | 51.50% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8922 | 89.22% |
| CYP2C9 inhibition | - | 0.7934 | 79.34% |
| CYP2C19 inhibition | - | 0.8304 | 83.04% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.5292 | 52.92% |
| CYP2C8 inhibition | - | 0.9547 | 95.47% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.7886 | 78.86% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6358 | 63.58% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8699 | 86.99% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | III | 0.6548 | 65.48% |
| Estrogen receptor binding | + | 0.5882 | 58.82% |
| Androgen receptor binding | - | 0.5493 | 54.93% |
| Thyroid receptor binding | + | 0.5451 | 54.51% |
| Glucocorticoid receptor binding | - | 0.4866 | 48.66% |
| Aromatase binding | + | 0.8021 | 80.21% |
| PPAR gamma | + | 0.6333 | 63.33% |
| Honey bee toxicity | - | 0.9089 | 90.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9112 | 91.12% |
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 | 97.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.99% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.63% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.07% | 94.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.72% | 93.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.69% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.60% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.65% | 94.73% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.64% | 85.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.46% | 88.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.54% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.51% | 99.17% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 83.86% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.04% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.00% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.32% | 90.00% |
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 | 163186901 |
| LOTUS | LTS0056131 |
| wikiData | Q105214179 |