6-[(4S)-5-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-4-methyl-5-oxopentanoyl]-1,3-dimethylpteridine-2,4-dione
| Internal ID | eecbb4ce-8daf-403d-ab94-99e8db32febd |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-[(4S)-5-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-4-methyl-5-oxopentanoyl]-1,3-dimethylpteridine-2,4-dione |
| SMILES (Canonical) | CC(CCC(=O)C1=CN=C2C(=N1)C(=O)N(C(=O)N2C)C)C(=O)C3=CN=C4C(=N3)C(=O)N(C(=O)N4C)C |
| SMILES (Isomeric) | C[C@@H](CCC(=O)C1=CN=C2C(=N1)C(=O)N(C(=O)N2C)C)C(=O)C3=CN=C4C(=N3)C(=O)N(C(=O)N4C)C |
| InChI | InChI=1S/C22H22N8O6/c1-10(16(32)12-9-24-18-15(26-12)20(34)30(5)22(36)28(18)3)6-7-13(31)11-8-23-17-14(25-11)19(33)29(4)21(35)27(17)2/h8-10H,6-7H2,1-5H3/t10-/m0/s1 |
| InChI Key | JMOFLFSGHPQKQS-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22N8O6 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.16623045 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.15 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[(4S)-5-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-4-methyl-5-oxopentanoyl]-1,3-dimethylpteridine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/46128090-80e3-11ee-b60f-39aa83ccc06e.jpg "2D Structure of 6-[(4S)-5-(1,3-dimethyl-2,4-dioxopteridin-6-yl)-4-methyl-5-oxopentanoyl]-1,3-dimethylpteridine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.8294 | 82.94% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7144 | 71.44% |
| BSEP inhibitior | + | 0.5822 | 58.22% |
| P-glycoprotein inhibitior | + | 0.6477 | 64.77% |
| P-glycoprotein substrate | - | 0.7538 | 75.38% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| CYP2C9 substrate | - | 0.8449 | 84.49% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.8353 | 83.53% |
| CYP2C9 inhibition | - | 0.6351 | 63.51% |
| CYP2C19 inhibition | - | 0.7313 | 73.13% |
| CYP2D6 inhibition | - | 0.9680 | 96.80% |
| CYP1A2 inhibition | + | 0.6940 | 69.40% |
| CYP2C8 inhibition | - | 0.9128 | 91.28% |
| CYP inhibitory promiscuity | - | 0.8057 | 80.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6635 | 66.35% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.8172 | 81.72% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3763 | 37.63% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.9140 | 91.40% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6180 | 61.80% |
| Acute Oral Toxicity (c) | III | 0.6805 | 68.05% |
| Estrogen receptor binding | - | 0.4846 | 48.46% |
| Androgen receptor binding | + | 0.5767 | 57.67% |
| Thyroid receptor binding | + | 0.6168 | 61.68% |
| Glucocorticoid receptor binding | + | 0.5953 | 59.53% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.5884 | 58.84% |
| Honey bee toxicity | - | 0.9380 | 93.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.6023 | 60.23% |
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 | 97.75% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.37% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.12% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.22% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.11% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.87% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.76% | 94.42% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.75% | 92.51% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.49% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.38% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.48% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11134787 |
| LOTUS | LTS0047832 |
| wikiData | Q105131557 |