N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
| Internal ID | 71e6697f-5a70-4ee6-b964-d06589005040 |
| Taxonomy | Alkaloids and derivatives > Amaryllidaceae alkaloids > Norbelladine-type amaryllidaceae alkaloids |
| IUPAC Name | N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO3/c1-20-16-7-4-14(5-8-16)10-11-19-13-15-6-9-17(21-2)18(12-15)22-3/h4-9,12,19H,10-11,13H2,1-3H3 |
| InChI Key | LCTGGPPJOAIRSI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H23NO3 |
| Molecular Weight | 301.40 g/mol |
| Exact Mass | 301.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 39.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine |
| DTXSID101193495 |
| AKOS002617713 |
| SR-01000213281 |
| SR-01000213281-1 |
| (3,4-dimethoxybenzyl)[2-(4-methoxyphenyl)ethyl]amine |
| N-[(3,4-Dimethoxyphenyl)methyl]-4-methoxybenzeneethanamine |
![2D Structure of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine](https://plantaedb.com/storage/docs/compounds/2023/11/n-34-dimethoxyphenylmethyl-4-methoxybenzeneethanamine.jpg "2D Structure of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8833 | 88.33% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5929 | 59.29% |
| P-glycoprotein inhibitior | + | 0.7268 | 72.68% |
| P-glycoprotein substrate | + | 0.6940 | 69.40% |
| CYP3A4 substrate | + | 0.5175 | 51.75% |
| CYP2C9 substrate | - | 0.5000 | 50.00% |
| CYP2D6 substrate | + | 0.7507 | 75.07% |
| CYP3A4 inhibition | + | 0.5163 | 51.63% |
| CYP2C9 inhibition | - | 0.9171 | 91.71% |
| CYP2C19 inhibition | - | 0.5688 | 56.88% |
| CYP2D6 inhibition | + | 0.7446 | 74.46% |
| CYP1A2 inhibition | - | 0.7764 | 77.64% |
| CYP2C8 inhibition | + | 0.8346 | 83.46% |
| CYP inhibitory promiscuity | - | 0.7199 | 71.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9338 | 93.38% |
| Eye irritation | + | 0.5455 | 54.55% |
| Skin irritation | - | 0.5912 | 59.12% |
| Skin corrosion | - | 0.8806 | 88.06% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9257 | 92.57% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6632 | 66.32% |
| Acute Oral Toxicity (c) | III | 0.4918 | 49.18% |
| Estrogen receptor binding | + | 0.7127 | 71.27% |
| Androgen receptor binding | + | 0.5568 | 55.68% |
| Thyroid receptor binding | + | 0.7260 | 72.60% |
| Glucocorticoid receptor binding | - | 0.6070 | 60.70% |
| Aromatase binding | - | 0.5175 | 51.75% |
| PPAR gamma | - | 0.5163 | 51.63% |
| Honey bee toxicity | - | 0.9116 | 91.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4722 | 47.22% |
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 | 96.10% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.28% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.50% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.92% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.12% | 90.20% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.47% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.30% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.69% | 94.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.48% | 95.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.13% | 94.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.09% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.16% | 87.16% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 2250212 |
| LOTUS | LTS0015400 |
| wikiData | Q105149977 |