Alutacenoic acid A
| Internal ID | 87da228c-30ea-4a40-b624-0429c4f7dd83 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 6-(3-oxocyclopropen-1-yl)hexanoic acid |
| SMILES (Canonical) | C1=C(C1=O)CCCCCC(=O)O |
| SMILES (Isomeric) | C1=C(C1=O)CCCCCC(=O)O |
| InChI | InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12) |
| InChI Key | PILZQFAVBOKECT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.8340 | 83.40% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9144 | 91.44% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein inhibitior | - | 0.9872 | 98.72% |
| P-glycoprotein substrate | - | 0.9727 | 97.27% |
| CYP3A4 substrate | - | 0.7003 | 70.03% |
| CYP2C9 substrate | - | 0.7170 | 71.70% |
| CYP2D6 substrate | - | 0.8943 | 89.43% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.9120 | 91.20% |
| CYP2C19 inhibition | - | 0.8808 | 88.08% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.9345 | 93.45% |
| CYP2C8 inhibition | - | 0.9574 | 95.74% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8027 | 80.27% |
| Carcinogenicity (trinary) | Non-required | 0.6866 | 68.66% |
| Eye corrosion | - | 0.9348 | 93.48% |
| Eye irritation | + | 0.9801 | 98.01% |
| Skin irritation | + | 0.5442 | 54.42% |
| Skin corrosion | - | 0.8165 | 81.65% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7110 | 71.10% |
| Micronuclear | - | 0.8067 | 80.67% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.6113 | 61.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5248 | 52.48% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6888 | 68.88% |
| Acute Oral Toxicity (c) | III | 0.6016 | 60.16% |
| Estrogen receptor binding | - | 0.9070 | 90.70% |
| Androgen receptor binding | - | 0.8156 | 81.56% |
| Thyroid receptor binding | - | 0.8509 | 85.09% |
| Glucocorticoid receptor binding | - | 0.8043 | 80.43% |
| Aromatase binding | - | 0.8384 | 83.84% |
| PPAR gamma | - | 0.6829 | 68.29% |
| Honey bee toxicity | - | 0.9808 | 98.08% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9278 | 92.78% |
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 | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.89% | 83.57% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.06% | 92.26% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.38% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.93% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.68% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.83% | 96.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.69% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11819412 |
| LOTUS | LTS0101033 |
| wikiData | Q105209597 |