4-amino-2-[[2,12-dimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid
| Internal ID | e8ad77b6-3117-4cb4-a4c7-d6446c3938dc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 4-amino-2-[[2,12-dimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1C(N=C(O1)C=CC2=CC=CN2)C=C(C)C=CC=CC=CC=CC=C(C)C(=O)NC(CC(=O)N)C(=O)O |
| SMILES (Isomeric) | CC1C(N=C(O1)C=CC2=CC=CN2)C=C(C)C=CC=CC=CC=CC=C(C)C(=O)NC(CC(=O)N)C(=O)O |
| InChI | InChI=1S/C29H34N4O5/c1-20(18-24-22(3)38-27(32-24)16-15-23-14-11-17-31-23)12-9-7-5-4-6-8-10-13-21(2)28(35)33-25(29(36)37)19-26(30)34/h4-18,22,24-25,31H,19H2,1-3H3,(H2,30,34)(H,33,35)(H,36,37) |
| InChI Key | HEVQETJMABIWCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34N4O5 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.25292020 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 4-amino-2-[[2,12-dimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/af6db5e0-8376-11ee-8167-09a34f760ea2.jpg "2D Structure of 4-amino-2-[[2,12-dimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7386 | 73.86% |
| Caco-2 | - | 0.8018 | 80.18% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5589 | 55.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.8027 | 80.27% |
| P-glycoprotein substrate | + | 0.6095 | 60.95% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.7906 | 79.06% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8364 | 83.64% |
| CYP2C8 inhibition | + | 0.5075 | 50.75% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5452 | 54.52% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9489 | 94.89% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8643 | 86.43% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7075 | 70.75% |
| Acute Oral Toxicity (c) | III | 0.5549 | 55.49% |
| Estrogen receptor binding | + | 0.7564 | 75.64% |
| Androgen receptor binding | + | 0.6246 | 62.46% |
| Thyroid receptor binding | + | 0.6752 | 67.52% |
| Glucocorticoid receptor binding | + | 0.7525 | 75.25% |
| Aromatase binding | - | 0.4887 | 48.87% |
| PPAR gamma | + | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.7655 | 76.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6944 | 69.44% |
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 | 97.67% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.01% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.70% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.35% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.26% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.18% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.70% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.54% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
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 | 163062000 |
| LOTUS | LTS0030984 |
| wikiData | Q104167774 |