(3S)-N-[4-(diaminomethylideneamino)butyl]-3-methyldecanamide
| Internal ID | 08300959-4910-4709-a86d-69b02023f4ad |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (3S)-N-[4-(diaminomethylideneamino)butyl]-3-methyldecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H34N4O/c1-3-4-5-6-7-10-14(2)13-15(21)19-11-8-9-12-20-16(17)18/h14H,3-13H2,1-2H3,(H,19,21)(H4,17,18,20)/t14-/m0/s1 |
| InChI Key | BSLVCPNCRMUHCD-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H34N4O |
| Molecular Weight | 298.47 g/mol |
| Exact Mass | 298.27326172 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (3S)-N-[4-(diaminomethylideneamino)butyl]-3-methyldecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3s-n-4-diaminomethylideneaminobutyl-3-methyldecanamide.jpg "2D Structure of (3S)-N-[4-(diaminomethylideneamino)butyl]-3-methyldecanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.5180 | 51.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5826 | 58.26% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8047 | 80.47% |
| P-glycoprotein inhibitior | - | 0.8639 | 86.39% |
| P-glycoprotein substrate | + | 0.6927 | 69.27% |
| CYP3A4 substrate | - | 0.5088 | 50.88% |
| CYP2C9 substrate | + | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.9348 | 93.48% |
| CYP2C9 inhibition | - | 0.7625 | 76.25% |
| CYP2C19 inhibition | - | 0.7782 | 77.82% |
| CYP2D6 inhibition | - | 0.6716 | 67.16% |
| CYP1A2 inhibition | - | 0.6953 | 69.53% |
| CYP2C8 inhibition | - | 0.9390 | 93.90% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6416 | 64.16% |
| Eye corrosion | - | 0.9232 | 92.32% |
| Eye irritation | - | 0.8662 | 86.62% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.8660 | 86.60% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6448 | 64.48% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5540 | 55.40% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6340 | 63.40% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7542 | 75.42% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | - | 0.6945 | 69.45% |
| Androgen receptor binding | - | 0.6412 | 64.12% |
| Thyroid receptor binding | + | 0.6659 | 66.59% |
| Glucocorticoid receptor binding | - | 0.6647 | 66.47% |
| Aromatase binding | - | 0.5667 | 56.67% |
| PPAR gamma | - | 0.5219 | 52.19% |
| Honey bee toxicity | - | 0.9621 | 96.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7547 | 75.47% |
| Fish aquatic toxicity | - | 0.5989 | 59.89% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.47% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.96% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.92% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.79% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.49% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.39% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.64% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.20% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.17% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.56% | 91.81% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.21% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.26% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.73% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.26% | 90.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.85% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.45% | 93.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.20% | 96.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.59% | 96.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.28% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.18% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.35% | 100.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.64% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.99% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.23% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11732382 |
| LOTUS | LTS0191812 |
| wikiData | Q104945299 |