2-[[(E)-7-(furan-3-yl)-4-methylhept-4-enoyl]amino]-4-[hydroxy(5-methylhexoxy)phosphoryl]oxybutanoic acid
| Internal ID | 04667d02-c008-4a4d-b80c-0e1b4ea84357 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[[(E)-7-(furan-3-yl)-4-methylhept-4-enoyl]amino]-4-[hydroxy(5-methylhexoxy)phosphoryl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38NO8P/c1-18(2)7-4-5-14-31-33(28,29)32-16-13-21(23(26)27)24-22(25)11-10-19(3)8-6-9-20-12-15-30-17-20/h8,12,15,17-18,21H,4-7,9-11,13-14,16H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/b19-8+ |
| InChI Key | LWFBNGLRUHINGB-UFWORHAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38NO8P |
| Molecular Weight | 487.50 g/mol |
| Exact Mass | 487.23350417 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 2-[[(E)-7-(furan-3-yl)-4-methylhept-4-enoyl]amino]-4-[hydroxy(5-methylhexoxy)phosphoryl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0edd1110-851e-11ee-822e-7f944c8539f2.jpg "2D Structure of 2-[[(E)-7-(furan-3-yl)-4-methylhept-4-enoyl]amino]-4-[hydroxy(5-methylhexoxy)phosphoryl]oxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7288 | 72.88% |
| Caco-2 | - | 0.8228 | 82.28% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7073 | 70.73% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8386 | 83.86% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.8831 | 88.31% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7995 | 79.95% |
| P-glycoprotein inhibitior | + | 0.6135 | 61.35% |
| P-glycoprotein substrate | + | 0.5254 | 52.54% |
| CYP3A4 substrate | + | 0.6639 | 66.39% |
| CYP2C9 substrate | + | 0.6259 | 62.59% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.5576 | 55.76% |
| CYP2C9 inhibition | - | 0.7476 | 74.76% |
| CYP2C19 inhibition | - | 0.6812 | 68.12% |
| CYP2D6 inhibition | - | 0.8629 | 86.29% |
| CYP1A2 inhibition | - | 0.7634 | 76.34% |
| CYP2C8 inhibition | + | 0.5150 | 51.50% |
| CYP inhibitory promiscuity | - | 0.8698 | 86.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4930 | 49.30% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8255 | 82.55% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5845 | 58.45% |
| Acute Oral Toxicity (c) | III | 0.5520 | 55.20% |
| Estrogen receptor binding | + | 0.6358 | 63.58% |
| Androgen receptor binding | - | 0.4869 | 48.69% |
| Thyroid receptor binding | - | 0.4887 | 48.87% |
| Glucocorticoid receptor binding | - | 0.4859 | 48.59% |
| Aromatase binding | - | 0.5323 | 53.23% |
| PPAR gamma | + | 0.6382 | 63.82% |
| Honey bee toxicity | - | 0.7269 | 72.69% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.97% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.55% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.16% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.44% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.66% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.26% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.07% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.86% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.63% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.23% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.23% | 94.01% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.18% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.44% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.99% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.40% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.85% | 96.90% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.05% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101920501 |
| LOTUS | LTS0055900 |
| wikiData | Q105158242 |