[3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 4-methylhexanoate
| Internal ID | 5f8a3aec-fac1-4cce-9896-684aa7ab2f5d |
| 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-methylhexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42N2O9/c1-7-17(4)12-14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-11-16(2)3)31-27(35)20-9-8-10-22(25(20)34)30-15-32/h8-10,15-19,21,24,26,34H,7,11-14H2,1-6H3,(H,30,32)(H,31,35) |
| InChI Key | CZYXNAWJKPZBBQ-UHFFFAOYSA-N |
| Popularity | 2 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 | 5.40 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| 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-methylhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a7ff9dc0-8588-11ee-867a-31643e82e1f4.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-methylhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5873 | 58.73% |
| Caco-2 | - | 0.7772 | 77.72% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6074 | 60.74% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | - | 0.4534 | 45.34% |
| OATP1B3 inhibitior | - | 0.4769 | 47.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.8949 | 89.49% |
| P-glycoprotein inhibitior | + | 0.5724 | 57.24% |
| P-glycoprotein substrate | + | 0.7648 | 76.48% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7263 | 72.63% |
| CYP2C9 inhibition | - | 0.8847 | 88.47% |
| CYP2C19 inhibition | - | 0.8999 | 89.99% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.8984 | 89.84% |
| CYP2C8 inhibition | + | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | - | 0.8751 | 87.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6872 | 68.72% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | - | 0.8155 | 81.55% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5800 | 58.00% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8372 | 83.72% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | III | 0.7789 | 77.89% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | + | 0.6932 | 69.32% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | + | 0.6623 | 66.23% |
| PPAR gamma | + | 0.7629 | 76.29% |
| Honey bee toxicity | - | 0.7797 | 77.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9700 | 97.00% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.42% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.90% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.89% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.44% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.59% | 89.63% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.50% | 95.58% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.80% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.04% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.00% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.25% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.24% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.32% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10415446 |
| LOTUS | LTS0150177 |
| wikiData | Q103818219 |