(2R,3R,4S)-3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid
| Internal ID | a09ba931-ba41-4a59-baa7-7546001bad5f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2R,3R,4S)-3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)13(16(21)26-24)14(15(19)20)25-17(18)22/h13-14,23-24H,2-12H2,1H3,(H,19,20)/t13-,14+,18-/m0/s1 |
| InChI Key | DTFXURUKUSESHP-IYOUNJFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O8 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| (2R,3R,4S)-3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid |
| (2S,3S,4R)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid |
| 2,3-Furandicarboxylic acid, 4-dodecyltetrahydro-3,4-dihydroxy-5-oxo-, (2R-(2alpha,3alpha,4beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8888 | 88.88% |
| Caco-2 | - | 0.6779 | 67.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7573 | 75.73% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8205 | 82.05% |
| P-glycoprotein inhibitior | - | 0.7125 | 71.25% |
| P-glycoprotein substrate | - | 0.8065 | 80.65% |
| CYP3A4 substrate | + | 0.5167 | 51.67% |
| CYP2C9 substrate | + | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.7604 | 76.04% |
| CYP2C9 inhibition | - | 0.8358 | 83.58% |
| CYP2C19 inhibition | - | 0.7755 | 77.55% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.7577 | 75.77% |
| CYP2C8 inhibition | - | 0.8472 | 84.72% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.6234 | 62.34% |
| Skin irritation | - | 0.5325 | 53.25% |
| Skin corrosion | - | 0.7869 | 78.69% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5867 | 58.67% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5669 | 56.69% |
| skin sensitisation | - | 0.8676 | 86.76% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8244 | 82.44% |
| Acute Oral Toxicity (c) | III | 0.5051 | 50.51% |
| Estrogen receptor binding | + | 0.6443 | 64.43% |
| Androgen receptor binding | + | 0.5601 | 56.01% |
| Thyroid receptor binding | + | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.6229 | 62.29% |
| Aromatase binding | - | 0.5556 | 55.56% |
| PPAR gamma | - | 0.5563 | 55.63% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7492 | 74.92% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.91% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.14% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.35% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.26% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.91% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 131947 |
| LOTUS | LTS0262558 |
| wikiData | Q105104407 |