[8-Butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
| Internal ID | a9da0685-1053-4898-9665-285421edd19b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate |
| SMILES (Canonical) | CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC(C)C |
| SMILES (Isomeric) | CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC(C)C |
| InChI | InChI=1S/C27H38N2O9/c1-6-7-9-19-24(38-21(31)13-12-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-10-8-11-20(23(18)32)28-14-30/h8,10-11,14-17,19,22,24,32H,6-7,9,12-13H2,1-5H3,(H,28,30)(H,29,33) |
| InChI Key | NYXCKHTXGGQENJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38N2O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.25773079 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [8-Butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6d584200-86de-11ee-9216-4f82c36f1908.jpg "2D Structure of [8-Butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5597 | 55.97% |
| Caco-2 | - | 0.7739 | 77.39% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6032 | 60.32% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | - | 0.5775 | 57.75% |
| OATP1B3 inhibitior | - | 0.3827 | 38.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.9013 | 90.13% |
| P-glycoprotein inhibitior | - | 0.5099 | 50.99% |
| P-glycoprotein substrate | + | 0.7946 | 79.46% |
| CYP3A4 substrate | + | 0.6511 | 65.11% |
| 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 | + | 0.5901 | 59.01% |
| 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 | - | 0.9461 | 94.61% |
| Skin irritation | - | 0.8156 | 81.56% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5323 | 53.23% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5377 | 53.77% |
| Acute Oral Toxicity (c) | III | 0.7696 | 76.96% |
| Estrogen receptor binding | + | 0.7518 | 75.18% |
| Androgen receptor binding | + | 0.7178 | 71.78% |
| Thyroid receptor binding | + | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.5926 | 59.26% |
| PPAR gamma | + | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.8196 | 81.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| 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 | 98.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.33% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.12% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.24% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.07% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.88% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.82% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.26% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.60% | 91.49% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.03% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.57% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.82% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.28% | 94.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.58% | 93.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.35% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.29% | 95.58% |
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compound!
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| PubChem | 10392344 |
| LOTUS | LTS0008080 |
| wikiData | Q104193140 |