i-Propyl 12-methyltetradecanoate
| Internal ID | 859922c4-c2dc-494c-8931-975317994a5c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | propan-2-yl 12-methyltetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H36O2/c1-5-17(4)14-12-10-8-6-7-9-11-13-15-18(19)20-16(2)3/h16-17H,5-15H2,1-4H3 |
| InChI Key | SUHIRVBNEXOZRO-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C18H36O2 |
| Molecular Weight | 284.50 g/mol |
| Exact Mass | 284.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| SUHIRVBNEXOZRO-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8260 | 82.60% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5004 | 50.04% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4840 | 48.40% |
| P-glycoprotein inhibitior | - | 0.8059 | 80.59% |
| P-glycoprotein substrate | - | 0.8220 | 82.20% |
| CYP3A4 substrate | - | 0.5817 | 58.17% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.8771 | 87.71% |
| CYP2C19 inhibition | - | 0.8894 | 88.94% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.5840 | 58.40% |
| CYP2C8 inhibition | - | 0.9313 | 93.13% |
| CYP inhibitory promiscuity | - | 0.8633 | 86.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | + | 0.9627 | 96.27% |
| Eye irritation | + | 0.9432 | 94.32% |
| Skin irritation | - | 0.8356 | 83.56% |
| Skin corrosion | - | 0.9935 | 99.35% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5250 | 52.50% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5566 | 55.66% |
| skin sensitisation | + | 0.8423 | 84.23% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5561 | 55.61% |
| Acute Oral Toxicity (c) | III | 0.8618 | 86.18% |
| Estrogen receptor binding | - | 0.5604 | 56.04% |
| Androgen receptor binding | - | 0.8411 | 84.11% |
| Thyroid receptor binding | + | 0.6257 | 62.57% |
| Glucocorticoid receptor binding | - | 0.5493 | 54.93% |
| Aromatase binding | - | 0.6938 | 69.38% |
| PPAR gamma | - | 0.5475 | 54.75% |
| Honey bee toxicity | - | 0.9534 | 95.34% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9317 | 93.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.04% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.99% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.90% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.15% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.40% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.33% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.28% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.27% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91693380 |
| LOTUS | LTS0185959 |
| wikiData | Q105260944 |