[3-[(3-Formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
| Internal ID | a64b1f1b-8088-45e0-83e5-f5e845268af3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42N2O9/c1-6-7-8-9-11-21-26(40-23(33)15-14-17(2)3)19(5)39-29(37)24(18(4)38-28(21)36)31-27(35)20-12-10-13-22(25(20)34)30-16-32/h10,12-13,16-19,21,24,26,34H,6-9,11,14-15H2,1-5H3,(H,30,32)(H,31,35) |
| InChI Key | JRUNAPYTQMZOTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42N2O9 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.28903092 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [3-[(3-Formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/412682d0-83e2-11ee-ba8c-5da9e11fd641.jpg "2D Structure of [3-[(3-Formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6257 | 62.57% |
| Caco-2 | - | 0.7880 | 78.80% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6311 | 63.11% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | - | 0.6177 | 61.77% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.8138 | 81.38% |
| P-glycoprotein inhibitior | - | 0.5789 | 57.89% |
| P-glycoprotein substrate | + | 0.8061 | 80.61% |
| CYP3A4 substrate | + | 0.6632 | 66.32% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7960 | 79.60% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.6176 | 61.76% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7035 | 70.35% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9479 | 94.79% |
| Skin irritation | - | 0.8159 | 81.59% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5745 | 57.45% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6530 | 65.30% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5247 | 52.47% |
| Acute Oral Toxicity (c) | III | 0.7742 | 77.42% |
| Estrogen receptor binding | + | 0.7418 | 74.18% |
| Androgen receptor binding | + | 0.7346 | 73.46% |
| Thyroid receptor binding | + | 0.5335 | 53.35% |
| Glucocorticoid receptor binding | + | 0.7842 | 78.42% |
| Aromatase binding | + | 0.6235 | 62.35% |
| PPAR gamma | + | 0.7490 | 74.90% |
| Honey bee toxicity | - | 0.8178 | 81.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8653 | 86.53% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 98.71% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.38% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.61% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.33% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.11% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.67% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.57% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.46% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.57% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.86% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.79% | 96.47% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.74% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.51% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.52% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.77% | 95.58% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.58% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.56% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
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| PubChem | 10347837 |
| LOTUS | LTS0184230 |
| wikiData | Q104169815 |