[3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate
| Internal ID | 43ccfb44-d223-4973-b5f5-0eba3ba00b9e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34) |
| InChI Key | WYUGOGXYPNANHL-UHFFFAOYSA-N |
| Popularity | 0 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 | 4.80 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| 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] 4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9c8b5800-85c7-11ee-98c8-b7d8fda48860.jpg "2D Structure of [3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5962 | 59.62% |
| Caco-2 | - | 0.7747 | 77.47% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6069 | 60.69% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | - | 0.4742 | 47.42% |
| OATP1B3 inhibitior | - | 0.3203 | 32.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.8894 | 88.94% |
| P-glycoprotein inhibitior | + | 0.5974 | 59.74% |
| P-glycoprotein substrate | + | 0.7356 | 73.56% |
| CYP3A4 substrate | + | 0.6314 | 63.14% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.5839 | 58.39% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.9117 | 91.17% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.9079 | 90.79% |
| CYP2C8 inhibition | + | 0.4739 | 47.39% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9611 | 96.11% |
| Carcinogenicity (trinary) | Non-required | 0.6861 | 68.61% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9427 | 94.27% |
| Skin irritation | - | 0.8169 | 81.69% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5801 | 58.01% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4725 | 47.25% |
| Acute Oral Toxicity (c) | III | 0.7572 | 75.72% |
| Estrogen receptor binding | + | 0.7781 | 77.81% |
| Androgen receptor binding | + | 0.6839 | 68.39% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.8079 | 80.79% |
| Aromatase binding | + | 0.5923 | 59.23% |
| PPAR gamma | + | 0.7801 | 78.01% |
| Honey bee toxicity | - | 0.7628 | 76.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9017 | 90.17% |
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 | 96.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.36% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.69% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.66% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.54% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.22% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.55% | 91.49% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.80% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.46% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.40% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.24% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.20% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.71% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.40% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.32% | 98.75% |
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| PubChem | 10437496 |
| LOTUS | LTS0241021 |
| wikiData | Q104200750 |