Methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate
| Internal ID | 42817445-ffb1-4187-8167-26ab111bb7f0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC |
| SMILES (Isomeric) | CCCCCCC(C)C=C(C)C=CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC |
| InChI | InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27) |
| InChI Key | GGAGAVWBROLYIO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H35NO4 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.4938 | 49.38% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7182 | 71.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8843 | 88.43% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9011 | 90.11% |
| P-glycoprotein inhibitior | + | 0.7141 | 71.41% |
| P-glycoprotein substrate | + | 0.6375 | 63.75% |
| CYP3A4 substrate | + | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 0.6111 | 61.11% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | + | 0.6696 | 66.96% |
| CYP2C9 inhibition | - | 0.5186 | 51.86% |
| CYP2C19 inhibition | - | 0.5533 | 55.33% |
| CYP2D6 inhibition | - | 0.7605 | 76.05% |
| CYP1A2 inhibition | - | 0.7795 | 77.95% |
| CYP2C8 inhibition | + | 0.5602 | 56.02% |
| CYP inhibitory promiscuity | - | 0.6973 | 69.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8455 | 84.55% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8405 | 84.05% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.6712 | 67.12% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6000 | 60.00% |
| Acute Oral Toxicity (c) | III | 0.6531 | 65.31% |
| Estrogen receptor binding | + | 0.5580 | 55.80% |
| Androgen receptor binding | + | 0.5861 | 58.61% |
| Thyroid receptor binding | + | 0.5219 | 52.19% |
| Glucocorticoid receptor binding | + | 0.6412 | 64.12% |
| Aromatase binding | - | 0.5477 | 54.77% |
| PPAR gamma | + | 0.6068 | 60.68% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7820 | 78.20% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.09% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.54% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.96% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.60% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.95% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.91% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.47% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.77% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.30% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.71% | 96.61% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.78% | 91.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.37% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.64% | 92.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.03% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.62% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.42% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.91% | 90.20% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.63% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.07% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.28% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.95% | 93.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.74% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.89% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.78% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.29% | 89.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.24% | 96.00% |
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 | 72772561 |
| LOTUS | LTS0019515 |
| wikiData | Q104167135 |