10,18,18-trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide
| Internal ID | 0e063ca7-e59f-41ff-bb5d-0920b6ce2970 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 10,18,18-trichloro-N-(1-hydroxy-3-methoxypropan-2-yl)-N-methyloctadec-4-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H42Cl3NO3/c1-27(21(18-28)19-30-2)23(29)17-13-9-4-3-6-10-14-20(24)15-11-7-5-8-12-16-22(25)26/h4,9,20-22,28H,3,5-8,10-19H2,1-2H3 |
| InChI Key | VKISHKUYLSSBSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H42Cl3NO3 |
| Molecular Weight | 486.90 g/mol |
| Exact Mass | 485.223027 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.7147 | 71.47% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6310 | 63.10% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8545 | 85.45% |
| P-glycoprotein inhibitior | - | 0.5055 | 50.55% |
| P-glycoprotein substrate | - | 0.7394 | 73.94% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.8724 | 87.24% |
| CYP2C19 inhibition | - | 0.7932 | 79.32% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.6315 | 63.15% |
| CYP2C8 inhibition | - | 0.8441 | 84.41% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6717 | 67.17% |
| Carcinogenicity (trinary) | Non-required | 0.5310 | 53.10% |
| Eye corrosion | - | 0.9178 | 91.78% |
| Eye irritation | - | 0.8899 | 88.99% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.8191 | 81.91% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3935 | 39.35% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5947 | 59.47% |
| Acute Oral Toxicity (c) | III | 0.5618 | 56.18% |
| Estrogen receptor binding | + | 0.5976 | 59.76% |
| Androgen receptor binding | - | 0.6665 | 66.65% |
| Thyroid receptor binding | - | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | + | 0.6097 | 60.97% |
| Aromatase binding | - | 0.6006 | 60.06% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8501 | 85.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6245 | 62.45% |
| Fish aquatic toxicity | - | 0.5445 | 54.45% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.32% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.82% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.33% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.11% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.44% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.35% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.72% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.21% | 97.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.14% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.81% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.71% | 99.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.33% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.37% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.26% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814958 |
| LOTUS | LTS0149937 |
| wikiData | Q104199543 |