2-[[16-[(1-Carboxy-2-methylpropyl)amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
| Internal ID | f63e8d1f-8809-4be0-b27d-543dcedac7b7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives |
| IUPAC Name | 2-[[16-[(1-carboxy-2-methylpropyl)amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30N2O8/c1-18(2)23(25(34)35)27-21(29)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20(28)26-19(24(32)33)17-22(30)31/h3-16,18-19,23H,17H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35) |
| InChI Key | TWBJULYXAIUUEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30N2O8 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.20021592 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-[[16-[(1-Carboxy-2-methylpropyl)amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fc2c69c0-7e7d-11ee-a830-218dfbe36860.jpg "2D Structure of 2-[[16-[(1-Carboxy-2-methylpropyl)amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6113 | 61.13% |
| Caco-2 | - | 0.8500 | 85.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8154 | 81.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | + | 0.8362 | 83.62% |
| P-glycoprotein inhibitior | - | 0.4751 | 47.51% |
| P-glycoprotein substrate | - | 0.8700 | 87.00% |
| CYP3A4 substrate | - | 0.5653 | 56.53% |
| CYP2C9 substrate | + | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.9142 | 91.42% |
| CYP2C9 inhibition | - | 0.9368 | 93.68% |
| CYP2C19 inhibition | - | 0.9662 | 96.62% |
| CYP2D6 inhibition | - | 0.9669 | 96.69% |
| CYP1A2 inhibition | - | 0.9680 | 96.80% |
| CYP2C8 inhibition | - | 0.9598 | 95.98% |
| CYP inhibitory promiscuity | - | 0.9888 | 98.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.8326 | 83.26% |
| Skin corrosion | - | 0.9754 | 97.54% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4639 | 46.39% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9392 | 93.92% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.5785 | 57.85% |
| Androgen receptor binding | - | 0.5360 | 53.60% |
| Thyroid receptor binding | + | 0.5634 | 56.34% |
| Glucocorticoid receptor binding | + | 0.6386 | 63.86% |
| Aromatase binding | - | 0.5096 | 50.96% |
| PPAR gamma | + | 0.6154 | 61.54% |
| Honey bee toxicity | - | 0.9074 | 90.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.5973 | 59.73% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.36% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 95.78% | 97.06% |
| CHEMBL3468 | P55210 | Caspase-7 | 91.19% | 95.68% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.67% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.20% | 99.17% |
| CHEMBL4801 | P29466 | Caspase-1 | 88.55% | 96.85% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.43% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.11% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.59% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.34% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.38% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.95% | 89.50% |
| CHEMBL209 | P07477 | Trypsin I | 80.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163044922 |
| LOTUS | LTS0039328 |
| wikiData | Q104197880 |