Mooreamide A
| Internal ID | 3383a854-24ee-4827-a595-e09495dedbdb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2Z,6E,12E,14E)-N-(1,3-dihydroxypropan-2-yl)-12-methylicosa-2,6,12,14,19-pentaenamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H39NO3/c1-3-4-5-6-11-14-17-22(2)18-15-12-9-7-8-10-13-16-19-24(28)25-23(20-26)21-27/h3,7-8,11,14,16-17,19,23,26-27H,1,4-6,9-10,12-13,15,18,20-21H2,2H3,(H,25,28)/b8-7+,14-11+,19-16-,22-17+ |
| InChI Key | QZDRALHHNJQOTA-ZWMNDHQQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H39NO3 |
| Molecular Weight | 389.60 g/mol |
| Exact Mass | 389.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| CHEMBL3597332 |
| DTXSID101319455 |
| BDBM50108989 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9143 | 91.43% |
| Caco-2 | - | 0.7757 | 77.57% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5071 | 50.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7918 | 79.18% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8946 | 89.46% |
| BSEP inhibitior | + | 0.7367 | 73.67% |
| P-glycoprotein inhibitior | - | 0.4812 | 48.12% |
| P-glycoprotein substrate | - | 0.5811 | 58.11% |
| CYP3A4 substrate | + | 0.5818 | 58.18% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8533 | 85.33% |
| CYP2C9 inhibition | - | 0.7130 | 71.30% |
| CYP2C19 inhibition | - | 0.8597 | 85.97% |
| CYP2D6 inhibition | - | 0.7116 | 71.16% |
| CYP1A2 inhibition | + | 0.6349 | 63.49% |
| CYP2C8 inhibition | - | 0.8138 | 81.38% |
| CYP inhibitory promiscuity | - | 0.8883 | 88.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6049 | 60.49% |
| Eye corrosion | - | 0.9452 | 94.52% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | - | 0.7221 | 72.21% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8574 | 85.74% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8743 | 87.43% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | III | 0.5770 | 57.70% |
| Estrogen receptor binding | + | 0.7425 | 74.25% |
| Androgen receptor binding | - | 0.7605 | 76.05% |
| Thyroid receptor binding | + | 0.6039 | 60.39% |
| Glucocorticoid receptor binding | + | 0.6815 | 68.15% |
| Aromatase binding | + | 0.5259 | 52.59% |
| PPAR gamma | + | 0.6859 | 68.59% |
| Honey bee toxicity | - | 0.8553 | 85.53% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8402 | 84.02% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor |
470 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.34% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.20% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.12% | 96.95% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 90.03% | 97.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.15% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.78% | 92.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.72% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.15% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.81% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.93% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.60% | 98.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.29% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.17% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.72% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.21% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.98% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.70% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102339340 |
| LOTUS | LTS0065225 |
| wikiData | Q104203065 |