Sporovexin C
| Internal ID | b787b907-dc4a-447e-b5cb-aaa5eeac5172 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | 4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO6/c1-10(15(20)21)7-9-22-12-4-2-11(3-5-12)14(19)16-8-6-13(17)18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,18)(H,20,21) |
| InChI Key | AQYVBRADYQRCEE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19NO6 |
| Molecular Weight | 309.31 g/mol |
| Exact Mass | 309.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| CHEMBL491883 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9136 | 91.36% |
| Caco-2 | - | 0.7937 | 79.37% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8061 | 80.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7672 | 76.72% |
| P-glycoprotein inhibitior | - | 0.8581 | 85.81% |
| P-glycoprotein substrate | - | 0.5271 | 52.71% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5691 | 56.91% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.9630 | 96.30% |
| CYP2C9 inhibition | - | 0.7893 | 78.93% |
| CYP2C19 inhibition | - | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.7719 | 77.19% |
| CYP1A2 inhibition | - | 0.8760 | 87.60% |
| CYP2C8 inhibition | - | 0.6667 | 66.67% |
| CYP inhibitory promiscuity | - | 0.7882 | 78.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.7019 | 70.19% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.8229 | 82.29% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5518 | 55.18% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9224 | 92.24% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8483 | 84.83% |
| Acute Oral Toxicity (c) | III | 0.6115 | 61.15% |
| Estrogen receptor binding | + | 0.6331 | 63.31% |
| Androgen receptor binding | + | 0.6179 | 61.79% |
| Thyroid receptor binding | + | 0.6115 | 61.15% |
| Glucocorticoid receptor binding | - | 0.5347 | 53.47% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | - | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.9688 | 96.88% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.5335 | 53.35% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.84% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.62% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.24% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.34% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.34% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.30% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.42% | 94.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.26% | 89.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.16% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.61% | 89.34% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 87.18% | 98.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.43% | 89.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.27% | 91.11% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.24% | 92.26% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.83% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.09% | 91.07% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.93% | 87.67% |
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 | 475769 |
| LOTUS | LTS0187292 |
| wikiData | Q77520585 |