(14-Amino-13-hydroxy-14-oxotetradecan-7-yl) 1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate
| Internal ID | fe33400f-53cc-4b2e-ad88-060fd075725b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | (14-amino-13-hydroxy-14-oxotetradecan-7-yl) 1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38N2O6/c1-2-3-4-6-12-19(13-7-5-8-17-23(30)24(27)31)34-26(33)21-15-11-18-28(21)25(32)20-14-9-10-16-22(20)29/h9-11,14,16,18-19,21,23,29-30H,2-8,12-13,15,17H2,1H3,(H2,27,31) |
| InChI Key | HDPPSWUQDQXSJU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38N2O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| SCHEMBL19505778 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8739 | 87.39% |
| Caco-2 | - | 0.8512 | 85.12% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7479 | 74.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.8417 | 84.17% |
| P-glycoprotein inhibitior | + | 0.6185 | 61.85% |
| P-glycoprotein substrate | + | 0.6419 | 64.19% |
| CYP3A4 substrate | + | 0.6238 | 62.38% |
| CYP2C9 substrate | - | 0.8162 | 81.62% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.6199 | 61.99% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.7776 | 77.76% |
| CYP2D6 inhibition | - | 0.8968 | 89.68% |
| CYP1A2 inhibition | - | 0.7618 | 76.18% |
| CYP2C8 inhibition | + | 0.6341 | 63.41% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9532 | 95.32% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.8254 | 82.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5393 | 53.93% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.8697 | 86.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7272 | 72.72% |
| Acute Oral Toxicity (c) | III | 0.6934 | 69.34% |
| Estrogen receptor binding | + | 0.7103 | 71.03% |
| Androgen receptor binding | + | 0.6693 | 66.93% |
| Thyroid receptor binding | - | 0.5409 | 54.09% |
| Glucocorticoid receptor binding | + | 0.6111 | 61.11% |
| Aromatase binding | - | 0.5665 | 56.65% |
| PPAR gamma | - | 0.5157 | 51.57% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6691 | 66.91% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 98.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.31% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.83% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.19% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.11% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.39% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.51% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.40% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.72% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.66% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.64% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.92% | 97.21% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 81.25% | 80.00% |
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 | 76324789 |
| LOTUS | LTS0251757 |
| wikiData | Q105026476 |