[3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
| Internal ID | d323d081-0484-4b0a-9cb7-0e1ef28e5244 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32) |
| InChI Key | KZVGUKWFPHOOQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36N2O9 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.24208073 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0c2e7de0-80a3-11ee-925f-33a75988b9c1.jpg "2D Structure of [3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5597 | 55.97% |
| Caco-2 | - | 0.7646 | 76.46% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6032 | 60.32% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | - | 0.4903 | 49.03% |
| OATP1B3 inhibitior | - | 0.3827 | 38.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.8554 | 85.54% |
| P-glycoprotein inhibitior | - | 0.4697 | 46.97% |
| P-glycoprotein substrate | + | 0.7884 | 78.84% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.6491 | 64.91% |
| CYP2C9 inhibition | - | 0.8544 | 85.44% |
| CYP2C19 inhibition | - | 0.8973 | 89.73% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8880 | 88.80% |
| CYP2C8 inhibition | + | 0.5426 | 54.26% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6870 | 68.70% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9525 | 95.25% |
| Skin irritation | - | 0.8156 | 81.56% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5725 | 57.25% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6607 | 66.07% |
| Acute Oral Toxicity (c) | III | 0.7696 | 76.96% |
| Estrogen receptor binding | + | 0.7498 | 74.98% |
| Androgen receptor binding | + | 0.6472 | 64.72% |
| Thyroid receptor binding | + | 0.6480 | 64.80% |
| Glucocorticoid receptor binding | + | 0.8184 | 81.84% |
| Aromatase binding | + | 0.5777 | 57.77% |
| PPAR gamma | + | 0.7797 | 77.97% |
| Honey bee toxicity | - | 0.7938 | 79.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9302 | 93.02% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.54% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.35% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.45% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.50% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.43% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.57% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.86% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.02% | 95.58% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.99% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.25% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.01% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.18% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.16% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85104322 |
| LOTUS | LTS0026603 |
| wikiData | Q104170742 |