Medelamine A
| Internal ID | 95fe3755-37b4-453c-b8e7-b2d5cb684a3b |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines |
| IUPAC Name | 12-methyltridecan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H31N/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h14H,3-13,15H2,1-2H3 |
| InChI Key | VFFDVELHRCMPLY-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C14H31N |
| Molecular Weight | 213.40 g/mol |
| Exact Mass | 213.245649993 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 12-methyltridecan-1-amine |
| RefChem:156220 |
| 168706-09-0 |
| isoamylnonylamine |
| 12-methyltridecanamine |
| SCHEMBL160050 |
| CHEBI:198086 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.8215 | 82.15% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.9518 | 95.18% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9835 | 98.35% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8219 | 82.19% |
| P-glycoprotein inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein substrate | - | 0.7986 | 79.86% |
| CYP3A4 substrate | - | 0.7230 | 72.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4771 | 47.71% |
| CYP3A4 inhibition | - | 0.9548 | 95.48% |
| CYP2C9 inhibition | - | 0.9156 | 91.56% |
| CYP2C19 inhibition | - | 0.8875 | 88.75% |
| CYP2D6 inhibition | - | 0.7471 | 74.71% |
| CYP1A2 inhibition | - | 0.6663 | 66.63% |
| CYP2C8 inhibition | - | 0.9912 | 99.12% |
| CYP inhibitory promiscuity | - | 0.9411 | 94.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.7359 | 73.59% |
| Eye corrosion | + | 0.9893 | 98.93% |
| Eye irritation | + | 0.8262 | 82.62% |
| Skin irritation | + | 0.8653 | 86.53% |
| Skin corrosion | + | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6251 | 62.51% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | + | 0.8436 | 84.36% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9790 | 97.90% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.7421 | 74.21% |
| Estrogen receptor binding | - | 0.7500 | 75.00% |
| Androgen receptor binding | - | 0.8311 | 83.11% |
| Thyroid receptor binding | + | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | - | 0.7227 | 72.27% |
| Aromatase binding | - | 0.7871 | 78.71% |
| PPAR gamma | - | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.9695 | 96.95% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8054 | 80.54% |
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 | 95.51% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 92.30% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.86% | 97.29% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.65% | 97.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.16% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.12% | 93.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.16% | 97.79% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.86% | 91.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.65% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.60% | 97.21% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.16% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.80% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.24% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.37% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10353173 |
| LOTUS | LTS0046994 |
| wikiData | Q75057927 |