4-Methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid
| Internal ID | a7b78e82-90e7-4784-bf9b-e6851bc18d8d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O5/c1-15(21)13-11-9-7-5-3-4-6-8-10-12-14-17-18(19(22)23)16(2)20(24)25-17/h16-18H,3-14H2,1-2H3,(H,22,23) |
| InChI Key | GITAQGNGLWXMTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8867 | 88.67% |
| Caco-2 | + | 0.5334 | 53.34% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7955 | 79.55% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6157 | 61.57% |
| P-glycoprotein inhibitior | - | 0.5830 | 58.30% |
| P-glycoprotein substrate | - | 0.8409 | 84.09% |
| CYP3A4 substrate | - | 0.5655 | 56.55% |
| CYP2C9 substrate | + | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.7945 | 79.45% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.8959 | 89.59% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | - | 0.9649 | 96.49% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7592 | 75.92% |
| Eye corrosion | - | 0.9458 | 94.58% |
| Eye irritation | - | 0.4847 | 48.47% |
| Skin irritation | + | 0.5344 | 53.44% |
| Skin corrosion | - | 0.8438 | 84.38% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5081 | 50.81% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7658 | 76.58% |
| skin sensitisation | - | 0.9213 | 92.13% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6036 | 60.36% |
| Acute Oral Toxicity (c) | III | 0.5893 | 58.93% |
| Estrogen receptor binding | - | 0.6194 | 61.94% |
| Androgen receptor binding | - | 0.6565 | 65.65% |
| Thyroid receptor binding | + | 0.5752 | 57.52% |
| Glucocorticoid receptor binding | + | 0.5580 | 55.80% |
| Aromatase binding | - | 0.6982 | 69.82% |
| PPAR gamma | + | 0.5961 | 59.61% |
| Honey bee toxicity | - | 0.9561 | 95.61% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5224 | 52.24% |
| Fish aquatic toxicity | + | 0.9417 | 94.17% |
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 | 99.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.74% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162861110 |
| LOTUS | LTS0000055 |
| wikiData | Q104167204 |