4-Amino-3-[3-(methoxymethyl)-6,7-dimethylocta-2,6-dienyl]benzamide
| Internal ID | 29ad3715-394e-4e2b-a4ec-e6360958769c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 4-amino-3-[3-(methoxymethyl)-6,7-dimethylocta-2,6-dienyl]benzamide |
| SMILES (Canonical) | CC(=C(C)CCC(=CCC1=C(C=CC(=C1)C(=O)N)N)COC)C |
| SMILES (Isomeric) | CC(=C(C)CCC(=CCC1=C(C=CC(=C1)C(=O)N)N)COC)C |
| InChI | InChI=1S/C19H28N2O2/c1-13(2)14(3)5-6-15(12-23-4)7-8-16-11-17(19(21)22)9-10-18(16)20/h7,9-11H,5-6,8,12,20H2,1-4H3,(H2,21,22) |
| InChI Key | YMJHQWISZUEYPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28N2O2 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.215078140 g/mol |
| Topological Polar Surface Area (TPSA) | 78.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-Amino-3-[3-(methoxymethyl)-6,7-dimethylocta-2,6-dienyl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/4-amino-3-3-methoxymethyl-67-dimethylocta-26-dienylbenzamide.jpg "2D Structure of 4-Amino-3-[3-(methoxymethyl)-6,7-dimethylocta-2,6-dienyl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8401 | 84.01% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7632 | 76.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8818 | 88.18% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7159 | 71.59% |
| P-glycoprotein inhibitior | - | 0.4878 | 48.78% |
| P-glycoprotein substrate | - | 0.5944 | 59.44% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.7715 | 77.15% |
| CYP3A4 inhibition | + | 0.5748 | 57.48% |
| CYP2C9 inhibition | - | 0.7026 | 70.26% |
| CYP2C19 inhibition | - | 0.6783 | 67.83% |
| CYP2D6 inhibition | - | 0.8135 | 81.35% |
| CYP1A2 inhibition | - | 0.5762 | 57.62% |
| CYP2C8 inhibition | + | 0.5593 | 55.93% |
| CYP inhibitory promiscuity | - | 0.7351 | 73.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7948 | 79.48% |
| Carcinogenicity (trinary) | Non-required | 0.5944 | 59.44% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8933 | 89.33% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8286 | 82.86% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5810 | 58.10% |
| skin sensitisation | - | 0.8048 | 80.48% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5157 | 51.57% |
| Acute Oral Toxicity (c) | III | 0.6507 | 65.07% |
| Estrogen receptor binding | + | 0.6365 | 63.65% |
| Androgen receptor binding | + | 0.6825 | 68.25% |
| Thyroid receptor binding | + | 0.7032 | 70.32% |
| Glucocorticoid receptor binding | + | 0.6381 | 63.81% |
| Aromatase binding | - | 0.5901 | 59.01% |
| PPAR gamma | + | 0.6535 | 65.35% |
| Honey bee toxicity | - | 0.8876 | 88.76% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7752 | 77.52% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.71% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.47% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.93% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.81% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.96% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.07% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.87% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.31% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.13% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.52% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.22% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.19% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.10% | 92.94% |
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 | 85120602 |
| LOTUS | LTS0206483 |
| wikiData | Q104201834 |