Taylorflavin A
| Internal ID | 8137742b-3de7-4874-a59e-9eb763a3dfa6 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | 2,6-dimethyl-8H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7N5O3/c1-11-5(13)3-4(9-6(11)14)10-12(2)7(15)8-3/h1-2H3,(H,9,10,14) |
| InChI Key | GEYUOWHCKZAEKE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H7N5O3 |
| Molecular Weight | 209.16 g/mol |
| Exact Mass | 209.05488910 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -2.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.7164 | 71.64% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8444 | 84.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9625 | 96.25% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8819 | 88.19% |
| BSEP inhibitior | - | 0.8971 | 89.71% |
| P-glycoprotein inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein substrate | - | 0.8893 | 88.93% |
| CYP3A4 substrate | - | 0.5361 | 53.61% |
| CYP2C9 substrate | - | 0.6667 | 66.67% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8583 | 85.83% |
| CYP2C9 inhibition | - | 0.8880 | 88.80% |
| CYP2C19 inhibition | - | 0.9102 | 91.02% |
| CYP2D6 inhibition | - | 0.9738 | 97.38% |
| CYP1A2 inhibition | - | 0.5667 | 56.67% |
| CYP2C8 inhibition | - | 0.9902 | 99.02% |
| CYP inhibitory promiscuity | - | 0.9812 | 98.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6478 | 64.78% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8567 | 85.67% |
| Skin irritation | - | 0.8433 | 84.33% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5243 | 52.43% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7752 | 77.52% |
| skin sensitisation | - | 0.9359 | 93.59% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6457 | 64.57% |
| Acute Oral Toxicity (c) | III | 0.6172 | 61.72% |
| Estrogen receptor binding | - | 0.7994 | 79.94% |
| Androgen receptor binding | - | 0.5598 | 55.98% |
| Thyroid receptor binding | - | 0.5098 | 50.98% |
| Glucocorticoid receptor binding | - | 0.7581 | 75.81% |
| Aromatase binding | - | 0.6152 | 61.52% |
| PPAR gamma | - | 0.8862 | 88.62% |
| Honey bee toxicity | - | 0.9410 | 94.10% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5407 | 54.07% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.10% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.25% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.61% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.07% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.58% | 81.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.01% | 94.75% |
| CHEMBL2169736 | O95551 | Tyrosyl-DNA phosphodiesterase 2 | 84.08% | 98.46% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.04% | 93.40% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.41% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682337 |
| LOTUS | LTS0143615 |
| wikiData | Q105007419 |