Venezueline A
| Internal ID | ac86ebc9-e308-44af-a402-f2c622b7b4db |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | N-[7-[(3-acetamido-4-hydroxyphenyl)methyl]-8-(hydroxymethyl)-3-oxophenoxazin-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H21N3O6/c1-12(29)25-17-6-14(3-4-21(17)31)5-15-8-23-19(7-16(15)11-28)27-20-9-18(26-13(2)30)22(32)10-24(20)33-23/h3-4,6-10,28,31H,5,11H2,1-2H3,(H,25,29)(H,26,30) |
| InChI Key | VCRVBZKVBRQVRP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H21N3O6 |
| Molecular Weight | 447.40 g/mol |
| Exact Mass | 447.14303540 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| Vnezueline A |
| CHEMBL2311990 |
| SCHEMBL30463038 |
| CHEBI:218711 |
| N-[7-[(3-acetamido-4-hydroxyphenyl)methyl]-8-(hydroxymethyl)-3-oxophenoxazin-2-yl]acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6008 | 60.08% |
| Caco-2 | - | 0.9161 | 91.61% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5301 | 53.01% |
| OATP2B1 inhibitior | - | 0.5752 | 57.52% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8509 | 85.09% |
| P-glycoprotein inhibitior | + | 0.6468 | 64.68% |
| P-glycoprotein substrate | + | 0.5601 | 56.01% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.7744 | 77.44% |
| CYP2C9 inhibition | - | 0.6234 | 62.34% |
| CYP2C19 inhibition | - | 0.7501 | 75.01% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.5261 | 52.61% |
| CYP2C8 inhibition | + | 0.5543 | 55.43% |
| CYP inhibitory promiscuity | - | 0.7947 | 79.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6849 | 68.49% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.8387 | 83.87% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3779 | 37.79% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9120 | 91.20% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6383 | 63.83% |
| Acute Oral Toxicity (c) | III | 0.6571 | 65.71% |
| Estrogen receptor binding | + | 0.7130 | 71.30% |
| Androgen receptor binding | + | 0.8748 | 87.48% |
| Thyroid receptor binding | + | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | + | 0.6810 | 68.10% |
| Aromatase binding | - | 0.5141 | 51.41% |
| PPAR gamma | + | 0.8313 | 83.13% |
| Honey bee toxicity | - | 0.8345 | 83.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8002 | 80.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.84% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.21% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.13% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.05% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.33% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.24% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.65% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.74% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.54% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.35% | 87.67% |
| CHEMBL3706 | P78536 | ADAM17 | 84.90% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 82.94% | 88.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.52% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.25% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.18% | 91.24% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 80.62% | 95.39% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.24% | 97.36% |
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 | 71517219 |
| LOTUS | LTS0183967 |
| wikiData | Q104199232 |