N-[(2S,4E,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl]methanimine
| Internal ID | 0a36307e-214d-4ac5-a5cc-579cee0ba6be |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | N-[(2S,4E,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl]methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H43NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,5,11,13,15-17H2,2-4,6-9H3/b18-12+,19-14+/t20-,21-,22-,23-,24-/m0/s1 |
| InChI Key | WPQAECFNCNCTGZ-GAAPUSCWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H43NO4 |
| Molecular Weight | 409.60 g/mol |
| Exact Mass | 409.31920885 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[(2S,4E,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl]methanimine](https://plantaedb.com/storage/docs/compounds/2023/11/69586620-80c0-11ee-8cc4-1fdf8cdd827d.jpg "2D Structure of N-[(2S,4E,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl]methanimine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.5241 | 52.41% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5345 | 53.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5532 | 55.32% |
| P-glycoprotein inhibitior | - | 0.4355 | 43.55% |
| P-glycoprotein substrate | - | 0.6767 | 67.67% |
| CYP3A4 substrate | + | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.7654 | 76.54% |
| CYP3A4 inhibition | - | 0.6072 | 60.72% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | - | 0.7871 | 78.71% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.8019 | 80.19% |
| CYP2C8 inhibition | - | 0.7811 | 78.11% |
| CYP inhibitory promiscuity | - | 0.7494 | 74.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5277 | 52.77% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.8840 | 88.40% |
| Eye irritation | - | 0.8715 | 87.15% |
| Skin irritation | - | 0.6933 | 69.33% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8271 | 82.71% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7587 | 75.87% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6162 | 61.62% |
| Acute Oral Toxicity (c) | III | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.7600 | 76.00% |
| Androgen receptor binding | - | 0.7566 | 75.66% |
| Thyroid receptor binding | + | 0.6161 | 61.61% |
| Glucocorticoid receptor binding | + | 0.7138 | 71.38% |
| Aromatase binding | + | 0.6400 | 64.00% |
| PPAR gamma | + | 0.6973 | 69.73% |
| Honey bee toxicity | - | 0.5969 | 59.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6995 | 69.95% |
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 | 95.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 94.03% | 87.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.61% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.09% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.27% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.09% | 90.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.96% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.76% | 97.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.99% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.92% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.18% | 95.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.11% | 96.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.76% | 95.71% |
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 | 163004138 |
| LOTUS | LTS0062657 |
| wikiData | Q105310129 |