(2R,3S)-2-(14-carboxytetradecyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
| Internal ID | 6bf6e199-52f1-4c1c-af65-e7395fe02148 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2R,3S)-2-(14-carboxytetradecyl)-4-methylidene-5-oxooxolane-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/h17,19H,1-15H2,(H,22,23)(H,24,25)/t17-,19+/m1/s1 |
| InChI Key | PTTUQKOUOVOPCI-MJGOQNOKSA-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 | 6.00 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8874 | 88.74% |
| Caco-2 | - | 0.8350 | 83.50% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8258 | 82.58% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9052 | 90.52% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8320 | 83.20% |
| BSEP inhibitior | - | 0.8641 | 86.41% |
| P-glycoprotein inhibitior | - | 0.6002 | 60.02% |
| P-glycoprotein substrate | - | 0.9528 | 95.28% |
| CYP3A4 substrate | - | 0.5377 | 53.77% |
| CYP2C9 substrate | + | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.9177 | 91.77% |
| CYP2C19 inhibition | - | 0.8365 | 83.65% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.9153 | 91.53% |
| CYP2C8 inhibition | - | 0.9189 | 91.89% |
| CYP inhibitory promiscuity | - | 0.9613 | 96.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9353 | 93.53% |
| Carcinogenicity (trinary) | Non-required | 0.6655 | 66.55% |
| Eye corrosion | - | 0.9209 | 92.09% |
| Eye irritation | + | 0.5504 | 55.04% |
| Skin irritation | - | 0.6636 | 66.36% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4155 | 41.55% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | + | 0.6539 | 65.39% |
| Androgen receptor binding | - | 0.5693 | 56.93% |
| Thyroid receptor binding | - | 0.6011 | 60.11% |
| Glucocorticoid receptor binding | + | 0.6855 | 68.55% |
| Aromatase binding | - | 0.5303 | 53.03% |
| PPAR gamma | + | 0.6094 | 60.94% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9316 | 93.16% |
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 | 99.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.98% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.12% | 97.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.02% | 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 | 14655937 |
| LOTUS | LTS0230788 |
| wikiData | Q105214882 |