(3R,11S)-3,11-dimethylnonacosan-2-one
| Internal ID | 97a6573d-1d2f-4637-87b2-7b1c88f69cd5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (3R,11S)-3,11-dimethylnonacosan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCC(C)CCCCCCCC(C)C(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)C(=O)C |
| InChI | InChI=1S/C31H62O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29(2)27-24-21-19-22-25-28-30(3)31(4)32/h29-30H,5-28H2,1-4H3/t29-,30+/m0/s1 |
| InChI Key | GQJLFAGGBJJGDA-XZWHSSHBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H62O |
| Molecular Weight | 450.80 g/mol |
| Exact Mass | 450.480066597 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 14.60 |
| Atomic LogP (AlogP) | 11.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6280 | 62.80% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4144 | 41.44% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7359 | 73.59% |
| P-glycoprotein inhibitior | - | 0.6051 | 60.51% |
| P-glycoprotein substrate | - | 0.8549 | 85.49% |
| CYP3A4 substrate | - | 0.6404 | 64.04% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.7682 | 76.82% |
| CYP3A4 inhibition | - | 0.9865 | 98.65% |
| CYP2C9 inhibition | - | 0.9203 | 92.03% |
| CYP2C19 inhibition | - | 0.9531 | 95.31% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | + | 0.5765 | 57.65% |
| CYP2C8 inhibition | - | 0.9880 | 98.80% |
| CYP inhibitory promiscuity | - | 0.8219 | 82.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | + | 0.9777 | 97.77% |
| Eye irritation | + | 0.8548 | 85.48% |
| Skin irritation | + | 0.7387 | 73.87% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6709 | 67.09% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | + | 0.9381 | 93.81% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9453 | 94.53% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.4885 | 48.85% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6569 | 65.69% |
| Thyroid receptor binding | - | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | - | 0.5354 | 53.54% |
| Aromatase binding | - | 0.5817 | 58.17% |
| PPAR gamma | + | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.9913 | 99.13% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6215 | 62.15% |
| Fish aquatic toxicity | + | 0.9017 | 90.17% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.52% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.27% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.78% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.27% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.90% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.35% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.13% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.88% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.02% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.69% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.16% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.28% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.74% | 96.47% |
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 | 14211092 |
| LOTUS | LTS0168170 |
| wikiData | Q105015427 |