Didodecyl 3,3''-dithiodipropionate
| Internal ID | c44841ce-0101-4fbf-a5d2-63359fa0bf23 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | dodecyl 3-(3-oxohexadecyldisulfanyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H60O3S2/c1-3-5-7-9-11-13-15-16-18-20-22-24-30(32)25-28-35-36-29-26-31(33)34-27-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3 |
| InChI Key | CFXOPFRPRLEYNQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H60O3S2 |
| Molecular Weight | 544.90 g/mol |
| Exact Mass | 544.39838812 g/mol |
| Topological Polar Surface Area (TPSA) | 94.00 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 10.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.7022 | 70.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7806 | 78.06% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9053 | 90.53% |
| P-glycoprotein inhibitior | - | 0.4325 | 43.25% |
| P-glycoprotein substrate | - | 0.8387 | 83.87% |
| CYP3A4 substrate | - | 0.5092 | 50.92% |
| CYP2C9 substrate | - | 0.6202 | 62.02% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.8261 | 82.61% |
| CYP2C9 inhibition | - | 0.8319 | 83.19% |
| CYP2C19 inhibition | - | 0.8253 | 82.53% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.7700 | 77.00% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.7861 | 78.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6023 | 60.23% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | + | 0.6074 | 60.74% |
| Eye irritation | + | 0.7089 | 70.89% |
| Skin irritation | - | 0.9080 | 90.80% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4200 | 42.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5160 | 51.60% |
| skin sensitisation | - | 0.7339 | 73.39% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4738 | 47.38% |
| Acute Oral Toxicity (c) | III | 0.5309 | 53.09% |
| Estrogen receptor binding | + | 0.6268 | 62.68% |
| Androgen receptor binding | - | 0.7244 | 72.44% |
| Thyroid receptor binding | - | 0.5173 | 51.73% |
| Glucocorticoid receptor binding | - | 0.5688 | 56.88% |
| Aromatase binding | - | 0.7677 | 76.77% |
| PPAR gamma | + | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7518 | 75.18% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 97.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.36% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.82% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.96% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.53% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.00% | 98.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 90.56% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.16% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.01% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.58% | 91.81% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.41% | 89.92% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.33% | 87.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.24% | 97.79% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 82.23% | 85.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.98% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.36% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.62% | 94.33% |
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 | 139587155 |
| LOTUS | LTS0154008 |
| wikiData | Q77559338 |