Hachijodine D
| Internal ID | 7467419f-d9d3-465e-b632-de471d0f43ac |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | N-methoxy-11-methyl-12-pyridin-3-yldodecan-1-amine |
| SMILES (Canonical) | CC(CCCCCCCCCCNOC)CC1=CN=CC=C1 |
| SMILES (Isomeric) | CC(CCCCCCCCCCNOC)CC1=CN=CC=C1 |
| InChI | InChI=1S/C19H34N2O/c1-18(16-19-13-11-14-20-17-19)12-9-7-5-3-4-6-8-10-15-21-22-2/h11,13-14,17-18,21H,3-10,12,15-16H2,1-2H3 |
| InChI Key | NXHGYPOMNKIEHF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H34N2O |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.267113712 g/mol |
| Topological Polar Surface Area (TPSA) | 34.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| RefChem:144978 |
| N-methoxy-11-methyl-12-pyridin-3-yldodecan-1-amine |
| CHEMBL497090 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.7757 | 77.57% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5335 | 53.35% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6988 | 69.88% |
| P-glycoprotein inhibitior | - | 0.7784 | 77.84% |
| P-glycoprotein substrate | + | 0.6530 | 65.30% |
| CYP3A4 substrate | + | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7273 | 72.73% |
| CYP3A4 inhibition | - | 0.5965 | 59.65% |
| CYP2C9 inhibition | - | 0.7417 | 74.17% |
| CYP2C19 inhibition | - | 0.6583 | 65.83% |
| CYP2D6 inhibition | - | 0.6957 | 69.57% |
| CYP1A2 inhibition | - | 0.6119 | 61.19% |
| CYP2C8 inhibition | - | 0.6557 | 65.57% |
| CYP inhibitory promiscuity | - | 0.9307 | 93.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9284 | 92.84% |
| Eye irritation | - | 0.9456 | 94.56% |
| Skin irritation | - | 0.6208 | 62.08% |
| Skin corrosion | - | 0.7623 | 76.23% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8965 | 89.65% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5015 | 50.15% |
| skin sensitisation | - | 0.7661 | 76.61% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6408 | 64.08% |
| Acute Oral Toxicity (c) | III | 0.6464 | 64.64% |
| Estrogen receptor binding | - | 0.4913 | 49.13% |
| Androgen receptor binding | - | 0.8480 | 84.80% |
| Thyroid receptor binding | + | 0.7911 | 79.11% |
| Glucocorticoid receptor binding | - | 0.7096 | 70.96% |
| Aromatase binding | - | 0.6261 | 62.61% |
| PPAR gamma | + | 0.5709 | 57.09% |
| Honey bee toxicity | - | 0.8977 | 89.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7158 | 71.58% |
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 | 96.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.09% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.39% | 92.88% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.14% | 98.59% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.53% | 90.24% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.24% | 93.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.23% | 95.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.12% | 96.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.79% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.53% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.27% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.70% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.85% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.38% | 97.23% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.64% | 87.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.37% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.12% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10040837 |
| LOTUS | LTS0171119 |
| wikiData | Q105187171 |