Venezueline E
| Internal ID | 14346d2b-f123-4234-b64a-acd831e71e88 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | (8-acetamido-7-oxophenoxazin-2-yl)methyl butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18N2O5/c1-3-4-19(24)25-10-12-5-6-17-14(7-12)21-15-8-13(20-11(2)22)16(23)9-18(15)26-17/h5-9H,3-4,10H2,1-2H3,(H,20,22) |
| InChI Key | RJZNSJWVDOZNCZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18N2O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 94.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Vnezueline E |
| CHEMBL2311994 |
| CHEBI:218718 |
| (8-acetamido-7-oxophenoxazin-2-yl)methyl butanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9693 | 96.93% |
| Caco-2 | - | 0.8344 | 83.44% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6184 | 61.84% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8066 | 80.66% |
| P-glycoprotein inhibitior | + | 0.6413 | 64.13% |
| P-glycoprotein substrate | + | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | + | 0.5431 | 54.31% |
| CYP2C9 inhibition | + | 0.6512 | 65.12% |
| CYP2C19 inhibition | + | 0.7381 | 73.81% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | + | 0.6517 | 65.17% |
| CYP2C8 inhibition | + | 0.7302 | 73.02% |
| CYP inhibitory promiscuity | + | 0.7399 | 73.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.8482 | 84.82% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8706 | 87.06% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.7346 | 73.46% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.5590 | 55.90% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | - | 0.5127 | 51.27% |
| PPAR gamma | + | 0.6888 | 68.88% |
| Honey bee toxicity | - | 0.8195 | 81.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9431 | 94.31% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.06% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.67% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 95.13% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.92% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.40% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.59% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.51% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.70% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.60% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.23% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.63% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.21% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.73% | 92.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.30% | 97.21% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.87% | 97.53% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.34% | 96.90% |
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 | 71517375 |
| LOTUS | LTS0157342 |
| wikiData | Q104196676 |