(2E,4E,8Z,11E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,11-tetraenamide
| Internal ID | 1a557cb1-d20f-41e4-83c5-d782cb7b58fb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2E,4E,8Z,11E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,11-tetraenamide |
| SMILES (Canonical) | CCC=CCC=CCCC=CC=CC(=O)NCC(C)(C)O |
| SMILES (Isomeric) | CC/C=C/C/C=C\CC/C=C/C=C/C(=O)NCC(C)(C)O |
| InChI | InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h5-6,8-9,12-15,21H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5+,9-8-,13-12+,15-14+ |
| InChI Key | HSFPMLIZJAVYHM-NPNWTSAVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H29NO2 |
| Molecular Weight | 291.40 g/mol |
| Exact Mass | 291.219829168 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| SCHEMBL1030111 |
| BDBM50494418 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.7881 | 78.81% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6454 | 64.54% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8066 | 80.66% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | - | 0.7038 | 70.38% |
| P-glycoprotein substrate | - | 0.7506 | 75.06% |
| CYP3A4 substrate | - | 0.5152 | 51.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.6480 | 64.80% |
| CYP2C9 inhibition | - | 0.7852 | 78.52% |
| CYP2C19 inhibition | - | 0.8127 | 81.27% |
| CYP2D6 inhibition | - | 0.8360 | 83.60% |
| CYP1A2 inhibition | - | 0.7280 | 72.80% |
| CYP2C8 inhibition | - | 0.7766 | 77.66% |
| CYP inhibitory promiscuity | - | 0.7899 | 78.99% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6025 | 60.25% |
| Eye corrosion | - | 0.9138 | 91.38% |
| Eye irritation | - | 0.8466 | 84.66% |
| Skin irritation | - | 0.7903 | 79.03% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3805 | 38.05% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8838 | 88.38% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6968 | 69.68% |
| Acute Oral Toxicity (c) | III | 0.6697 | 66.97% |
| Estrogen receptor binding | + | 0.6394 | 63.94% |
| Androgen receptor binding | - | 0.7564 | 75.64% |
| Thyroid receptor binding | + | 0.6512 | 65.12% |
| Glucocorticoid receptor binding | + | 0.5918 | 59.18% |
| Aromatase binding | + | 0.5544 | 55.44% |
| PPAR gamma | + | 0.7823 | 78.23% |
| Honey bee toxicity | - | 0.9450 | 94.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6697 | 66.97% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor |
2400 nM |
IC50 |
PMID: 24175626
|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor |
9100 nM |
IC50 |
PMID: 24175626
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.91% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.24% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.59% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.23% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.16% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.85% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14135320 |
| NPASS | NPC44193 |
| ChEMBL | CHEMBL505802 |
| LOTUS | LTS0249106 |
| wikiData | Q105033014 |