1-(3-Oxo-undecyldisulfanyl)-undecan-3-one
| Internal ID | 2f387ad8-f3b1-4a95-a9e1-48ed5b680b2f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 1-(3-oxoundecyldisulfanyl)undecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H42O2S2/c1-3-5-7-9-11-13-15-21(23)17-19-25-26-20-18-22(24)16-14-12-10-8-6-4-2/h3-20H2,1-2H3 |
| InChI Key | OKJKXKGTEYGLBY-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H42O2S2 |
| Molecular Weight | 402.70 g/mol |
| Exact Mass | 402.26262293 g/mol |
| Topological Polar Surface Area (TPSA) | 84.70 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 21 |
| 1-(3-oxo-undecyldisulfanyl)-undecan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.5312 | 53.12% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6386 | 63.86% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8566 | 85.66% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | - | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.8113 | 81.13% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.8564 | 85.64% |
| CYP2D6 inhibition | - | 0.8818 | 88.18% |
| CYP1A2 inhibition | - | 0.6655 | 66.55% |
| CYP2C8 inhibition | - | 0.9496 | 94.96% |
| CYP inhibitory promiscuity | - | 0.8640 | 86.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.7490 | 74.90% |
| Eye corrosion | + | 0.8416 | 84.16% |
| Eye irritation | + | 0.9167 | 91.67% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.8918 | 89.18% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6970 | 69.70% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6910 | 69.10% |
| skin sensitisation | - | 0.5689 | 56.89% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9486 | 94.86% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4849 | 48.49% |
| Acute Oral Toxicity (c) | III | 0.6288 | 62.88% |
| Estrogen receptor binding | - | 0.6798 | 67.98% |
| Androgen receptor binding | - | 0.7691 | 76.91% |
| Thyroid receptor binding | - | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | - | 0.7012 | 70.12% |
| Aromatase binding | - | 0.7643 | 76.43% |
| PPAR gamma | + | 0.5238 | 52.38% |
| Honey bee toxicity | - | 0.9916 | 99.16% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7868 | 78.68% |
| Fish aquatic toxicity | + | 0.9360 | 93.60% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.20% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.66% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.69% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.23% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.85% | 98.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.75% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.14% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.53% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.39% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.62% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.99% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21775134 |
| LOTUS | LTS0124219 |
| wikiData | Q105193591 |