Fervenulin
| Internal ID | 080ae38f-5705-4594-b2c9-3e30d2318790 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | 6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione |
| SMILES (Canonical) | CN1C2=C(C(=O)N(C1=O)C)N=CN=N2 |
| SMILES (Isomeric) | CN1C2=C(C(=O)N(C1=O)C)N=CN=N2 |
| InChI | InChI=1S/C7H7N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3H,1-2H3 |
| InChI Key | RRTKVYSLIGQWCO-UHFFFAOYSA-N |
| Popularity | 83 references in papers |
| Molecular Formula | C7H7N5O2 |
| Molecular Weight | 193.16 g/mol |
| Exact Mass | 193.05997448 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Planomycin |
| Fervenuline |
| 483-57-8 |
| Pulanomycin |
| Compound 7215 |
| KC 1017 |
| FH-3582-A |
| U-7118 |
| 10204-Bii |
| NSC68158 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.7845 | 78.45% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8614 | 86.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9641 | 96.41% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7819 | 78.19% |
| BSEP inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein substrate | - | 0.9561 | 95.61% |
| CYP3A4 substrate | - | 0.5253 | 52.53% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.9448 | 94.48% |
| CYP2C9 inhibition | - | 0.8987 | 89.87% |
| CYP2C19 inhibition | - | 0.9150 | 91.50% |
| CYP2D6 inhibition | - | 0.9768 | 97.68% |
| CYP1A2 inhibition | - | 0.5884 | 58.84% |
| CYP2C8 inhibition | - | 0.9719 | 97.19% |
| CYP inhibitory promiscuity | - | 0.9763 | 97.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6243 | 62.43% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.8399 | 83.99% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5728 | 57.28% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9254 | 92.54% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7086 | 70.86% |
| Acute Oral Toxicity (c) | III | 0.4980 | 49.80% |
| Estrogen receptor binding | - | 0.9458 | 94.58% |
| Androgen receptor binding | - | 0.8296 | 82.96% |
| Thyroid receptor binding | - | 0.5326 | 53.26% |
| Glucocorticoid receptor binding | - | 0.8618 | 86.18% |
| Aromatase binding | - | 0.5843 | 58.43% |
| PPAR gamma | - | 0.8904 | 89.04% |
| Honey bee toxicity | - | 0.9573 | 95.73% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6449 | 64.49% |
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 | 96.11% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.93% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.35% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 81.95% | 95.50% |
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 | 249646 |
| LOTUS | LTS0006010 |
| wikiData | Q27252587 |