4-amino-2-[[2,16-dimethyl-17-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenoyl]amino]-3-hydroxy-4-oxobutanoic acid
| Internal ID | d7243374-c718-43ba-92b4-987b5396bf07 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 4-amino-2-[[2,16-dimethyl-17-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenoyl]amino]-3-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H38N4O6/c1-23(22-27-25(3)43-28(36-27)20-19-26-18-15-21-35-26)16-13-11-9-7-5-4-6-8-10-12-14-17-24(2)32(40)37-29(33(41)42)30(38)31(34)39/h4-22,25,27,29-30,35,38H,1-3H3,(H2,34,39)(H,37,40)(H,41,42) |
| InChI Key | GPQNFPNWHXLGOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38N4O6 |
| Molecular Weight | 586.70 g/mol |
| Exact Mass | 586.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 4-amino-2-[[2,16-dimethyl-17-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenoyl]amino]-3-hydroxy-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e203ed60-8554-11ee-bbfe-476a9099953e.jpg "2D Structure of 4-amino-2-[[2,16-dimethyl-17-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenoyl]amino]-3-hydroxy-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5734 | 57.34% |
| Caco-2 | - | 0.8281 | 82.81% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4177 | 41.77% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9227 | 92.27% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9805 | 98.05% |
| P-glycoprotein inhibitior | + | 0.7759 | 77.59% |
| P-glycoprotein substrate | + | 0.6478 | 64.78% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.5930 | 59.30% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.7701 | 77.01% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.7321 | 73.21% |
| CYP2C8 inhibition | + | 0.5178 | 51.78% |
| CYP inhibitory promiscuity | - | 0.8888 | 88.88% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.5425 | 54.25% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9311 | 93.11% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8425 | 84.25% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7200 | 72.00% |
| skin sensitisation | - | 0.8477 | 84.77% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7857 | 78.57% |
| Acute Oral Toxicity (c) | III | 0.5005 | 50.05% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | + | 0.5972 | 59.72% |
| Thyroid receptor binding | + | 0.6751 | 67.51% |
| Glucocorticoid receptor binding | + | 0.7024 | 70.24% |
| Aromatase binding | - | 0.5232 | 52.32% |
| PPAR gamma | + | 0.7172 | 71.72% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5300 | 53.00% |
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 | 98.06% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.75% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.40% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.93% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.50% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.00% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.59% | 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 | 163062009 |
| LOTUS | LTS0256585 |
| wikiData | Q104167366 |