Medelamine B
| Internal ID | 4c2ec972-1eee-452d-8918-d09bfa966a92 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines |
| IUPAC Name | (12S)-12-methyltetradecan-1-amine |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCCN |
| SMILES (Isomeric) | CC[C@H](C)CCCCCCCCCCCN |
| InChI | InChI=1S/C15H33N/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16/h15H,3-14,16H2,1-2H3/t15-/m0/s1 |
| InChI Key | PKFQANQONAAVFD-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H33N |
| Molecular Weight | 227.43 g/mol |
| Exact Mass | 227.261300057 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| (12S)-12-methyltetradecan-1-amine |
| RefChem:156221 |
| CHEBI:198991 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.8679 | 86.79% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.9601 | 96.01% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9654 | 96.54% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7864 | 78.64% |
| P-glycoprotein inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein substrate | - | 0.7704 | 77.04% |
| CYP3A4 substrate | - | 0.7136 | 71.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4771 | 47.71% |
| CYP3A4 inhibition | - | 0.9306 | 93.06% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.8868 | 88.68% |
| CYP2D6 inhibition | - | 0.6452 | 64.52% |
| CYP1A2 inhibition | + | 0.5138 | 51.38% |
| CYP2C8 inhibition | - | 0.9759 | 97.59% |
| CYP inhibitory promiscuity | - | 0.8780 | 87.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.7348 | 73.48% |
| Eye corrosion | + | 0.9943 | 99.43% |
| Eye irritation | + | 0.7462 | 74.62% |
| Skin irritation | + | 0.8494 | 84.94% |
| Skin corrosion | + | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5192 | 51.92% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | + | 0.7523 | 75.23% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.4897 | 48.97% |
| Estrogen receptor binding | - | 0.6298 | 62.98% |
| Androgen receptor binding | - | 0.7979 | 79.79% |
| Thyroid receptor binding | + | 0.6423 | 64.23% |
| Glucocorticoid receptor binding | - | 0.7360 | 73.60% |
| Aromatase binding | - | 0.7289 | 72.89% |
| PPAR gamma | - | 0.6131 | 61.31% |
| Honey bee toxicity | - | 0.9762 | 97.62% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8333 | 83.33% |
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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.70% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.81% | 97.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.70% | 93.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.35% | 97.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.70% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.98% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.67% | 97.79% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.07% | 90.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.49% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.61% | 96.47% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.88% | 95.58% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.81% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.79% | 90.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.69% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10443740 |
| LOTUS | LTS0224045 |
| wikiData | Q75064021 |