3,17-Dimethylnonadecane-2,18-dione
| Internal ID | 078e1828-f583-4d17-8e7a-aa5fc3bd17e5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | 3,17-dimethylnonadecane-2,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H40O2/c1-18(20(3)22)16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)21(4)23/h18-19H,5-17H2,1-4H3 |
| InChI Key | FQXDBAIOUJICEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H40O2 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.6938 | 69.38% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6429 | 64.29% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9713 | 97.13% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5160 | 51.60% |
| P-glycoprotein inhibitior | - | 0.6192 | 61.92% |
| P-glycoprotein substrate | - | 0.9486 | 94.86% |
| CYP3A4 substrate | - | 0.6939 | 69.39% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.7682 | 76.82% |
| CYP3A4 inhibition | - | 0.9722 | 97.22% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.9375 | 93.75% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.5984 | 59.84% |
| CYP2C8 inhibition | - | 0.9985 | 99.85% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.7330 | 73.30% |
| Eye corrosion | + | 0.9687 | 96.87% |
| Eye irritation | + | 0.8667 | 86.67% |
| Skin irritation | + | 0.6690 | 66.90% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3917 | 39.17% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | + | 0.8041 | 80.41% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.9024 | 90.24% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.8866 | 88.66% |
| Estrogen receptor binding | - | 0.6827 | 68.27% |
| Androgen receptor binding | - | 0.5896 | 58.96% |
| Thyroid receptor binding | + | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | - | 0.5695 | 56.95% |
| Aromatase binding | - | 0.5602 | 56.02% |
| PPAR gamma | + | 0.6171 | 61.71% |
| Honey bee toxicity | - | 0.9818 | 98.18% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7238 | 72.38% |
| Fish aquatic toxicity | + | 0.8736 | 87.36% |
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 | 96.41% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.32% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.12% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.25% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.38% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.44% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.20% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.11% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162993328 |
| LOTUS | LTS0025629 |
| wikiData | Q104166697 |