(2R)-3-[[(2E,4E,6E,8E,10E,12E)-13-(2-acetamido-3-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoyl]amino]-2-methylpropanoic acid
| Internal ID | 9528df74-7e61-4040-83ad-ac9cecac91a9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Aniline and substituted anilines > Methoxyanilines |
| IUPAC Name | (2R)-3-[[(2E,4E,6E,8E,10E,12E)-13-(2-acetamido-3-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoyl]amino]-2-methylpropanoic acid |
| SMILES (Canonical) | CC(CNC(=O)C=CC=CC=CC=CC=CC=CC1=C(C(=CC=C1)OC)NC(=O)C)C(=O)O |
| SMILES (Isomeric) | C[C@H](CNC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C1=C(C(=CC=C1)OC)NC(=O)C)C(=O)O |
| InChI | InChI=1S/C26H30N2O5/c1-20(26(31)32)19-27-24(30)18-13-11-9-7-5-4-6-8-10-12-15-22-16-14-17-23(33-3)25(22)28-21(2)29/h4-18,20H,19H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/b6-4+,7-5+,10-8+,11-9+,15-12+,18-13+/t20-/m1/s1 |
| InChI Key | DDPBZJFKHOQWLE-MTHOHEPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30N2O5 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (2R)-3-[[(2E,4E,6E,8E,10E,12E)-13-(2-acetamido-3-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoyl]amino]-2-methylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/46d4f7b0-85df-11ee-b855-65ba21b6b2e1.jpg "2D Structure of (2R)-3-[[(2E,4E,6E,8E,10E,12E)-13-(2-acetamido-3-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoyl]amino]-2-methylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6514 | 65.14% |
| Caco-2 | - | 0.7112 | 71.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7338 | 73.38% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9652 | 96.52% |
| P-glycoprotein inhibitior | + | 0.7037 | 70.37% |
| P-glycoprotein substrate | + | 0.5067 | 50.67% |
| CYP3A4 substrate | + | 0.5789 | 57.89% |
| CYP2C9 substrate | + | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.8515 | 85.15% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.7374 | 73.74% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.8759 | 87.59% |
| CYP2C8 inhibition | - | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | - | 0.9397 | 93.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7903 | 79.03% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | - | 0.8440 | 84.40% |
| Skin corrosion | - | 0.9651 | 96.51% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7636 | 76.36% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9038 | 90.38% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4574 | 45.74% |
| Acute Oral Toxicity (c) | III | 0.6832 | 68.32% |
| Estrogen receptor binding | + | 0.7412 | 74.12% |
| Androgen receptor binding | + | 0.5808 | 58.08% |
| Thyroid receptor binding | + | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | + | 0.7178 | 71.78% |
| Aromatase binding | + | 0.6196 | 61.96% |
| PPAR gamma | + | 0.7228 | 72.28% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9384 | 93.84% |
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 | 98.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.00% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.95% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.78% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.29% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.20% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.98% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.58% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.18% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.27% | 97.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.23% | 89.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.09% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.36% | 89.50% |
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 | 163195020 |
| LOTUS | LTS0207300 |
| wikiData | Q104976676 |