Mortivinacin C
| Internal ID | 195ace21-edcd-4198-b76f-a6be1f1735a6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives |
| IUPAC Name | methyl (2S)-2-[(2,4-dihydroxy-3,5,6-trimethylbenzoyl)amino]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19NO5/c1-6-7(2)11(16)8(3)12(17)10(6)13(18)15-9(4)14(19)20-5/h9,16-17H,1-5H3,(H,15,18)/t9-/m0/s1 |
| InChI Key | HQWITITYACHYLX-VIFPVBQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H19NO5 |
| Molecular Weight | 281.30 g/mol |
| Exact Mass | 281.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL453010 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8209 | 82.09% |
| Caco-2 | + | 0.6901 | 69.01% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8478 | 84.78% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | - | 0.9048 | 90.48% |
| P-glycoprotein substrate | - | 0.7954 | 79.54% |
| CYP3A4 substrate | - | 0.5282 | 52.82% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.9275 | 92.75% |
| CYP2C19 inhibition | - | 0.9515 | 95.15% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.8988 | 89.88% |
| CYP2C8 inhibition | - | 0.9706 | 97.06% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.7635 | 76.35% |
| Carcinogenicity (trinary) | Non-required | 0.7500 | 75.00% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.5984 | 59.84% |
| Skin irritation | - | 0.9007 | 90.07% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4173 | 41.73% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5569 | 55.69% |
| skin sensitisation | - | 0.9516 | 95.16% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6370 | 63.70% |
| Acute Oral Toxicity (c) | III | 0.7498 | 74.98% |
| Estrogen receptor binding | + | 0.6855 | 68.55% |
| Androgen receptor binding | - | 0.5763 | 57.63% |
| Thyroid receptor binding | + | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | - | 0.5175 | 51.75% |
| Aromatase binding | - | 0.6197 | 61.97% |
| PPAR gamma | - | 0.5818 | 58.18% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7111 | 71.11% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.35% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.62% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.26% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.20% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.18% | 94.45% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.88% | 95.39% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.71% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.12% | 93.65% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.99% | 91.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.45% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
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 | 10802761 |
| LOTUS | LTS0012124 |
| wikiData | Q77310671 |