(3R)-N-[(5S)-6-hydroxy-5-[[(3R)-3-isocyanobutanoyl]amino]hexyl]-3-isocyanobutanamide
| Internal ID | edbf478c-b428-43b1-8134-b3da13064fda |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic isocyanides |
| IUPAC Name | (3R)-N-[(5S)-6-hydroxy-5-[[(3R)-3-isocyanobutanoyl]amino]hexyl]-3-isocyanobutanamide |
| SMILES (Canonical) | CC(CC(=O)NCCCCC(CO)NC(=O)CC(C)[N+]#[C-])[N+]#[C-] |
| SMILES (Isomeric) | C[C@H](CC(=O)NCCCC[C@@H](CO)NC(=O)C[C@@H](C)[N+]#[C-])[N+]#[C-] |
| InChI | InChI=1S/C16H26N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h12-14,21H,5-11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13-,14+/m1/s1 |
| InChI Key | OWRVBXRUAASKRV-MCIONIFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26N4O3 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.20049070 g/mol |
| Topological Polar Surface Area (TPSA) | 87.20 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| C23046 |
![2D Structure of (3R)-N-[(5S)-6-hydroxy-5-[[(3R)-3-isocyanobutanoyl]amino]hexyl]-3-isocyanobutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3r-n-5s-6-hydroxy-5-3r-3-isocyanobutanoylaminohexyl-3-isocyanobutanamide.jpg "2D Structure of (3R)-N-[(5S)-6-hydroxy-5-[[(3R)-3-isocyanobutanoyl]amino]hexyl]-3-isocyanobutanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6019 | 60.19% |
| Caco-2 | - | 0.7466 | 74.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7041 | 70.41% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7886 | 78.86% |
| P-glycoprotein inhibitior | - | 0.7898 | 78.98% |
| P-glycoprotein substrate | - | 0.5135 | 51.35% |
| CYP3A4 substrate | + | 0.5513 | 55.13% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.8790 | 87.90% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.8827 | 88.27% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8600 | 86.00% |
| CYP2C8 inhibition | - | 0.9739 | 97.39% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6930 | 69.30% |
| Eye corrosion | - | 0.9367 | 93.67% |
| Eye irritation | - | 0.9732 | 97.32% |
| Skin irritation | - | 0.8770 | 87.70% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5901 | 59.01% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5743 | 57.43% |
| skin sensitisation | - | 0.9373 | 93.73% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6857 | 68.57% |
| Acute Oral Toxicity (c) | III | 0.6152 | 61.52% |
| Estrogen receptor binding | - | 0.5500 | 55.00% |
| Androgen receptor binding | - | 0.6778 | 67.78% |
| Thyroid receptor binding | + | 0.5768 | 57.68% |
| Glucocorticoid receptor binding | - | 0.5306 | 53.06% |
| Aromatase binding | + | 0.5605 | 56.05% |
| PPAR gamma | - | 0.5126 | 51.26% |
| Honey bee toxicity | - | 0.9424 | 94.24% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7387 | 73.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.97% | 97.29% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.73% | 89.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.68% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.75% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.82% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.92% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.42% | 98.75% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.29% | 89.92% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.17% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.82% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.01% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.77% | 83.82% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.22% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137333764 |
| LOTUS | LTS0161831 |
| wikiData | Q105202240 |