Jomthonic acid D
| Internal ID | 0fe918ad-a0cc-43fc-a4a3-094e82baed7d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 5-amino-2-[[2-methyl-3-[2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H37N3O7/c1-6-16(2)12-15-23(32)30-24(18(4)20-10-8-7-9-11-20)27(36)37-19(5)17(3)25(33)29-21(26(34)35)13-14-22(28)31/h6-12,15,17-19,21,24H,13-14H2,1-5H3,(H2,28,31)(H,29,33)(H,30,32)(H,34,35)/b15-12+,16-6+ |
| InChI Key | JWYOWJRAJBVKBT-NEKUXHKKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H37N3O7 |
| Molecular Weight | 515.60 g/mol |
| Exact Mass | 515.26315053 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| 5-amino-2-[[2-methyl-3-[2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoyl]amino]-5-oxopentanoic acid |
| Jomthonate D |
| 2-((1-hydroxy-3-((2-(((2E,4E)-1-hydroxy-4-methylhexa-2,4-dien-1-ylidene)amino)-3-phenylbutanoyl)oxy)-2-methylbutylidene)amino)-4-(C-hydroxycarbonimidoyl)butanoate |
| 2-({1-hydroxy-3-[(2-{[(2E,4E)-1-hydroxy-4-methylhexa-2,4-dien-1-ylidene]amino}-3-phenylbutanoyl)oxy]-2-methylbutylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoate |
| 5-amino-2-((2-methyl-3-(2-(((2E,4E)-4-methylhexa-2,4-dienoyl)amino)-3-phenylbutanoyl)oxybutanoyl)amino)-5-oxopentanoic acid |
| RefChem:150569 |
| CHEBI:214024 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8416 | 84.16% |
| Caco-2 | - | 0.8007 | 80.07% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8139 | 81.39% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | + | 0.7778 | 77.78% |
| P-glycoprotein substrate | + | 0.6039 | 60.39% |
| CYP3A4 substrate | + | 0.6042 | 60.42% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | - | 0.7179 | 71.79% |
| CYP2C9 inhibition | - | 0.8274 | 82.74% |
| CYP2C19 inhibition | - | 0.7801 | 78.01% |
| CYP2D6 inhibition | - | 0.8667 | 86.67% |
| CYP1A2 inhibition | - | 0.8836 | 88.36% |
| CYP2C8 inhibition | - | 0.6827 | 68.27% |
| CYP inhibitory promiscuity | - | 0.8401 | 84.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.8518 | 85.18% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6795 | 67.95% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5577 | 55.77% |
| skin sensitisation | - | 0.9014 | 90.14% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7064 | 70.64% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | + | 0.6936 | 69.36% |
| Androgen receptor binding | + | 0.6266 | 62.66% |
| Thyroid receptor binding | + | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | + | 0.7494 | 74.94% |
| Aromatase binding | - | 0.5761 | 57.61% |
| PPAR gamma | + | 0.6888 | 68.88% |
| Honey bee toxicity | - | 0.7606 | 76.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4187 | 41.87% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.54% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.42% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.20% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.10% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.35% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.18% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 87.47% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.86% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.64% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.28% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.55% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.84% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.52% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590703 |
| LOTUS | LTS0048002 |
| wikiData | Q105136460 |