Asperitaconic acid A
| Internal ID | 631c29f7-30e6-4fdc-a459-11ede2d3d768 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (3S)-9-hydroxy-3-methoxycarbonyl-2-methylidenenonanoic acid |
| SMILES (Canonical) | COC(=O)C(CCCCCCO)C(=C)C(=O)O |
| SMILES (Isomeric) | COC(=O)[C@@H](CCCCCCO)C(=C)C(=O)O |
| InChI | InChI=1S/C12H20O5/c1-9(11(14)15)10(12(16)17-2)7-5-3-4-6-8-13/h10,13H,1,3-8H2,2H3,(H,14,15)/t10-/m0/s1 |
| InChI Key | CPKOINXTFBNYMW-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H20O5 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8549 | 85.49% |
| Caco-2 | - | 0.5511 | 55.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8340 | 83.40% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein inhibitior | - | 0.9358 | 93.58% |
| P-glycoprotein substrate | - | 0.8246 | 82.46% |
| CYP3A4 substrate | - | 0.5076 | 50.76% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.7377 | 73.77% |
| CYP2C9 inhibition | - | 0.8657 | 86.57% |
| CYP2C19 inhibition | - | 0.9150 | 91.50% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.8556 | 85.56% |
| CYP2C8 inhibition | - | 0.9092 | 90.92% |
| CYP inhibitory promiscuity | - | 0.9480 | 94.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7576 | 75.76% |
| Eye corrosion | - | 0.8827 | 88.27% |
| Eye irritation | + | 0.7943 | 79.43% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4779 | 47.79% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5780 | 57.80% |
| skin sensitisation | - | 0.6652 | 66.52% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8905 | 89.05% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6655 | 66.55% |
| Acute Oral Toxicity (c) | III | 0.5202 | 52.02% |
| Estrogen receptor binding | + | 0.6531 | 65.31% |
| Androgen receptor binding | - | 0.5220 | 52.20% |
| Thyroid receptor binding | - | 0.6553 | 65.53% |
| Glucocorticoid receptor binding | + | 0.7601 | 76.01% |
| Aromatase binding | - | 0.7061 | 70.61% |
| PPAR gamma | + | 0.6263 | 62.63% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7589 | 75.89% |
| Fish aquatic toxicity | + | 0.8828 | 88.28% |
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 | 96.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.36% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.29% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.19% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.52% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.66% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.58% | 87.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.56% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 38357880 |
| LOTUS | LTS0111168 |
| wikiData | Q104967610 |