[8-Butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylhexanoate
| Internal ID | 53e81b99-5715-4140-a994-eb33ba85e5d1 |
| 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-methylhexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40N2O9/c1-6-8-10-20-25(39-22(32)14-13-16(3)7-2)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-11-9-12-21(24(19)33)29-15-31/h9,11-12,15-18,20,23,25,33H,6-8,10,13-14H2,1-5H3,(H,29,31)(H,30,34) |
| InChI Key | DBRQOXPBANMULX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40N2O9 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.27338086 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| 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-methylhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0724b180-865d-11ee-974d-6556e4eede1f.jpg "2D Structure of [8-Butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5465 | 54.65% |
| Caco-2 | - | 0.7844 | 78.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5304 | 53.04% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | - | 0.5326 | 53.26% |
| OATP1B3 inhibitior | - | 0.4035 | 40.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | - | 0.5113 | 51.13% |
| P-glycoprotein substrate | + | 0.7863 | 78.63% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.6628 | 66.28% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.8883 | 88.83% |
| CYP2C8 inhibition | + | 0.6376 | 63.76% |
| CYP inhibitory promiscuity | - | 0.8658 | 86.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6805 | 68.05% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | - | 0.8171 | 81.71% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4940 | 49.40% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.7670 | 76.70% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | + | 0.8002 | 80.02% |
| Aromatase binding | + | 0.6298 | 62.98% |
| PPAR gamma | + | 0.7576 | 75.76% |
| Honey bee toxicity | - | 0.8259 | 82.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9561 | 95.61% |
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 | 98.54% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.48% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.27% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.09% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.96% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.62% | 91.49% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.71% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.10% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.45% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.95% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.70% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.23% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.61% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
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compound!
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| PubChem | 10437497 |
| LOTUS | LTS0241572 |
| wikiData | Q103818252 |