(2Z,6Z,8Z,12E)-N-(1,3-dihydroxypropan-2-yl)-13-[(1S,2S)-2-methylcyclopropyl]trideca-2,6,8,12-tetraenamide
| Internal ID | 2567cc53-e368-423e-b5ce-26ad6fa20051 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2Z,6Z,8Z,12E)-N-(1,3-dihydroxypropan-2-yl)-13-[(1S,2S)-2-methylcyclopropyl]trideca-2,6,8,12-tetraenamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31NO3/c1-17-14-18(17)12-10-8-6-4-2-3-5-7-9-11-13-20(24)21-19(15-22)16-23/h2-5,10-13,17-19,22-23H,6-9,14-16H2,1H3,(H,21,24)/b4-2-,5-3-,12-10+,13-11-/t17-,18-/m0/s1 |
| InChI Key | NHKCTTNTSKMUHM-ZBIMKEPJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H31NO3 |
| Molecular Weight | 333.50 g/mol |
| Exact Mass | 333.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (2Z,6Z,8Z,12E)-N-(1,3-dihydroxypropan-2-yl)-13-[(1S,2S)-2-methylcyclopropyl]trideca-2,6,8,12-tetraenamide](https://plantaedb.com/storage/docs/compounds/2023/11/4bae7780-84d5-11ee-b3d4-3bb65d4202d7.jpg "2D Structure of (2Z,6Z,8Z,12E)-N-(1,3-dihydroxypropan-2-yl)-13-[(1S,2S)-2-methylcyclopropyl]trideca-2,6,8,12-tetraenamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | - | 0.5886 | 58.86% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6327 | 63.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | + | 0.6476 | 64.76% |
| P-glycoprotein inhibitior | - | 0.6666 | 66.66% |
| P-glycoprotein substrate | - | 0.6130 | 61.30% |
| CYP3A4 substrate | + | 0.5461 | 54.61% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.7738 | 77.38% |
| CYP2C9 inhibition | - | 0.7351 | 73.51% |
| CYP2C19 inhibition | - | 0.8062 | 80.62% |
| CYP2D6 inhibition | - | 0.7791 | 77.91% |
| CYP1A2 inhibition | - | 0.5568 | 55.68% |
| CYP2C8 inhibition | - | 0.9323 | 93.23% |
| CYP inhibitory promiscuity | - | 0.9067 | 90.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7190 | 71.90% |
| Eye corrosion | - | 0.9525 | 95.25% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.7382 | 73.82% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7777 | 77.77% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.9026 | 90.26% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6647 | 66.47% |
| Acute Oral Toxicity (c) | III | 0.5187 | 51.87% |
| Estrogen receptor binding | + | 0.6353 | 63.53% |
| Androgen receptor binding | - | 0.7772 | 77.72% |
| Thyroid receptor binding | + | 0.5727 | 57.27% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5078 | 50.78% |
| PPAR gamma | + | 0.7281 | 72.81% |
| Honey bee toxicity | - | 0.8533 | 85.33% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4575 | 45.75% |
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 | 92.93% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.57% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.93% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.61% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.86% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.35% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.28% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.18% | 97.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.91% | 96.95% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 84.73% | 98.57% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.95% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.00% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.09% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.50% | 89.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.14% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46223539 |
| LOTUS | LTS0107795 |
| wikiData | Q105179442 |