(2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
| Internal ID | 528920d1-4d9b-43f1-877f-9e805cc35675 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2R)-2-(14-carboxytetradecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O6/c1-16-19(20(24)25)17(27-21(16)26)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(22)23/h17H,2-15H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1 |
| InChI Key | RKCUYAAZRBRGTN-QGZVFWFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9087 | 90.87% |
| Caco-2 | - | 0.6254 | 62.54% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8538 | 85.38% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8910 | 89.10% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | - | 0.7315 | 73.15% |
| P-glycoprotein inhibitior | - | 0.6119 | 61.19% |
| P-glycoprotein substrate | - | 0.9211 | 92.11% |
| CYP3A4 substrate | - | 0.5782 | 57.82% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.9186 | 91.86% |
| CYP3A4 inhibition | - | 0.8601 | 86.01% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | - | 0.9210 | 92.10% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9453 | 94.53% |
| Carcinogenicity (trinary) | Non-required | 0.5958 | 59.58% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.5317 | 53.17% |
| Skin irritation | - | 0.5912 | 59.12% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3654 | 36.54% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6189 | 61.89% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7023 | 70.23% |
| Acute Oral Toxicity (c) | III | 0.5843 | 58.43% |
| Estrogen receptor binding | + | 0.5656 | 56.56% |
| Androgen receptor binding | - | 0.6556 | 65.56% |
| Thyroid receptor binding | + | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | + | 0.7151 | 71.51% |
| Aromatase binding | - | 0.6238 | 62.38% |
| PPAR gamma | + | 0.5978 | 59.78% |
| Honey bee toxicity | - | 0.9817 | 98.17% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8905 | 89.05% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.25% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.58% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.76% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.41% | 91.11% |
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 | 14655935 |
| LOTUS | LTS0141303 |
| wikiData | Q105238311 |