Tensyuic acid A
| Internal ID | b24c08a0-ae47-4f30-be0e-04c756f53deb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O6/c1-7(10(13)14)8(11(15)17-3)5-4-6-9(12)16-2/h8H,1,4-6H2,2-3H3,(H,13,14) |
| InChI Key | MDFIHAYHEBXNCC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O6 |
| Molecular Weight | 244.24 g/mol |
| Exact Mass | 244.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| (+)-tensyuic acid A |
| CHEBI:133826 |
| 7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid |
| (+)-7-methoxy-3-(methoxycarbonyl)-2-methylene-7-oxoheptanoic acid |
| (+)-7-methoxy-3-(methoxycarbonyl)-2-methylidene-7-oxoheptanoic acid |
| (3Xi)-7-methoxy-3-(methoxycarbonyl)-2-methylene-7-oxoheptanoic acid |
| (3Xi)-7-methoxy-3-(methoxycarbonyl)-2-methylidene-7-oxoheptanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8901 | 89.01% |
| Caco-2 | + | 0.6510 | 65.10% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7428 | 74.28% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | - | 0.9575 | 95.75% |
| P-glycoprotein substrate | - | 0.8326 | 83.26% |
| CYP3A4 substrate | - | 0.5312 | 53.12% |
| CYP2C9 substrate | + | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.9080 | 90.80% |
| CYP2C9 inhibition | - | 0.9185 | 91.85% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.8919 | 89.19% |
| CYP2C8 inhibition | - | 0.9237 | 92.37% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6438 | 64.38% |
| Carcinogenicity (trinary) | Non-required | 0.7874 | 78.74% |
| Eye corrosion | - | 0.6433 | 64.33% |
| Eye irritation | + | 0.7953 | 79.53% |
| Skin irritation | - | 0.6196 | 61.96% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5714 | 57.14% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4943 | 49.43% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8692 | 86.92% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5222 | 52.22% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.5397 | 53.97% |
| Androgen receptor binding | - | 0.6294 | 62.94% |
| Thyroid receptor binding | - | 0.7669 | 76.69% |
| Glucocorticoid receptor binding | - | 0.5549 | 55.49% |
| Aromatase binding | - | 0.8375 | 83.75% |
| PPAR gamma | - | 0.7073 | 70.73% |
| Honey bee toxicity | - | 0.9245 | 92.45% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8990 | 89.90% |
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 | 95.87% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.28% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.88% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.18% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.29% | 100.00% |
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 | 23651872 |
| LOTUS | LTS0118445 |
| wikiData | Q75067030 |