1-(3-Oxoundecyltetrasulfanyl)undecan-3-one
| Internal ID | d1cd556a-d6f8-4109-b9b4-0f2a97ea6f64 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 1-(3-oxoundecyltetrasulfanyl)undecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H42O2S4/c1-3-5-7-9-11-13-15-21(23)17-19-25-27-28-26-20-18-22(24)16-14-12-10-8-6-4-2/h3-20H2,1-2H3 |
| InChI Key | RMQHJUSCLLVXOQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H42O2S4 |
| Molecular Weight | 466.80 g/mol |
| Exact Mass | 466.20676527 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 9.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6342 | 63.42% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6162 | 61.62% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7319 | 73.19% |
| P-glycoprotein inhibitior | - | 0.4876 | 48.76% |
| P-glycoprotein substrate | - | 0.8711 | 87.11% |
| CYP3A4 substrate | - | 0.6265 | 62.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.9076 | 90.76% |
| CYP2C9 inhibition | - | 0.8212 | 82.12% |
| CYP2C19 inhibition | - | 0.8287 | 82.87% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | - | 0.6909 | 69.09% |
| CYP2C8 inhibition | - | 0.9306 | 93.06% |
| CYP inhibitory promiscuity | - | 0.8695 | 86.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.7245 | 72.45% |
| Eye corrosion | + | 0.7420 | 74.20% |
| Eye irritation | + | 0.8573 | 85.73% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.8541 | 85.41% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5173 | 51.73% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6910 | 69.10% |
| skin sensitisation | - | 0.6144 | 61.44% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9153 | 91.53% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4835 | 48.35% |
| Acute Oral Toxicity (c) | III | 0.6004 | 60.04% |
| Estrogen receptor binding | - | 0.4874 | 48.74% |
| Androgen receptor binding | - | 0.7920 | 79.20% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | - | 0.6920 | 69.20% |
| Aromatase binding | - | 0.7531 | 75.31% |
| PPAR gamma | + | 0.5388 | 53.88% |
| Honey bee toxicity | - | 0.9857 | 98.57% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7965 | 79.65% |
| Fish aquatic toxicity | + | 0.9467 | 94.67% |
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 | 96.46% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.00% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.33% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.79% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.56% | 92.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.24% | 83.82% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.53% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.13% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.37% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.21% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.03% | 97.00% |
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 | 21775137 |
| LOTUS | LTS0034480 |
| wikiData | Q105241001 |