Tensyuic acid C
| Internal ID | 502b7dfa-2264-4c01-b0b3-bde2e9f552eb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid |
| SMILES (Canonical) | CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18) |
| InChI Key | STUMFFBVBKIJSG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H20O6 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| (-)-tensyuic acid C |
| CHEBI:133829 |
| (-)-2-(6-ethoxy-6-oxohexyl)-3-methylenesuccinic acid |
| 2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid |
| (-)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid |
| (2Xi)-2-(6-ethoxy-6-oxohexyl)-3-methylenesuccinic acid |
| (2Xi)-2-(6-ethoxy-6-oxohexyl)-3-methylidenebutanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9195 | 91.95% |
| Caco-2 | - | 0.7064 | 70.64% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8791 | 87.91% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9344 | 93.44% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein inhibitior | - | 0.8956 | 89.56% |
| P-glycoprotein substrate | - | 0.9271 | 92.71% |
| CYP3A4 substrate | - | 0.5185 | 51.85% |
| CYP2C9 substrate | + | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.9062 | 90.62% |
| CYP3A4 inhibition | - | 0.7899 | 78.99% |
| CYP2C9 inhibition | - | 0.8428 | 84.28% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.8279 | 82.79% |
| CYP2C8 inhibition | - | 0.9076 | 90.76% |
| CYP inhibitory promiscuity | - | 0.8711 | 87.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7566 | 75.66% |
| Carcinogenicity (trinary) | Non-required | 0.6690 | 66.90% |
| Eye corrosion | - | 0.8222 | 82.22% |
| Eye irritation | + | 0.8855 | 88.55% |
| Skin irritation | - | 0.7107 | 71.07% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6603 | 66.03% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5776 | 57.76% |
| skin sensitisation | - | 0.6002 | 60.02% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8975 | 89.75% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6092 | 60.92% |
| Acute Oral Toxicity (c) | III | 0.4806 | 48.06% |
| Estrogen receptor binding | + | 0.6316 | 63.16% |
| Androgen receptor binding | - | 0.7844 | 78.44% |
| Thyroid receptor binding | - | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.7826 | 78.26% |
| Aromatase binding | - | 0.7039 | 70.39% |
| PPAR gamma | + | 0.5654 | 56.54% |
| Honey bee toxicity | - | 0.9356 | 93.56% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5276 | 52.76% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.03% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.04% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.80% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.91% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.39% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.70% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.38% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.70% | 96.47% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.61% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.25% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.51% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 17757653 |
| LOTUS | LTS0051931 |
| wikiData | Q75053096 |