[3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
| Internal ID | 19350437-2096-40ed-bd3d-c4f39fd10d16 |
| 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] 2-methylpropanoate |
| SMILES (Canonical) | CC1C(C(C(=O)OC(C(C(=O)O1)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)CCC(C)C)OC(=O)C(C)C |
| SMILES (Isomeric) | CC1C(C(C(=O)OC(C(C(=O)O1)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)CCC(C)C)OC(=O)C(C)C |
| InChI | InChI=1S/C26H36N2O9/c1-13(2)10-11-18-22(37-24(32)14(3)4)16(6)36-26(34)20(15(5)35-25(18)33)28-23(31)17-8-7-9-19(21(17)30)27-12-29/h7-9,12-16,18,20,22,30H,10-11H2,1-6H3,(H,27,29)(H,28,31) |
| InChI Key | ZFUIXKUZSFLVKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36N2O9 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.24208073 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 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] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f2177510-858c-11ee-a536-4f3c95e22bd5.jpg "2D Structure of [3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5901 | 59.01% |
| Caco-2 | - | 0.7168 | 71.68% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6127 | 61.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3975 | 39.75% |
| OATP1B3 inhibitior | - | 0.2725 | 27.25% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | + | 0.6475 | 64.75% |
| P-glycoprotein substrate | + | 0.6830 | 68.30% |
| CYP3A4 substrate | + | 0.6303 | 63.03% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.6400 | 64.00% |
| CYP2C9 inhibition | - | 0.8360 | 83.60% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.8945 | 89.45% |
| CYP2C8 inhibition | + | 0.4864 | 48.64% |
| CYP inhibitory promiscuity | - | 0.8582 | 85.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9411 | 94.11% |
| Carcinogenicity (trinary) | Non-required | 0.6949 | 69.49% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5514 | 55.14% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5625 | 56.25% |
| Acute Oral Toxicity (c) | III | 0.7449 | 74.49% |
| Estrogen receptor binding | + | 0.7865 | 78.65% |
| Androgen receptor binding | + | 0.6922 | 69.22% |
| Thyroid receptor binding | + | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | + | 0.7669 | 76.69% |
| Aromatase binding | - | 0.5237 | 52.37% |
| PPAR gamma | + | 0.7425 | 74.25% |
| Honey bee toxicity | - | 0.7688 | 76.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9462 | 94.62% |
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 | 96.83% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.64% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.65% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.45% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.23% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.87% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.88% | 93.04% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.87% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.41% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.31% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
| CHEMBL4349 | Q02083 | N-acylsphingosine-amidohydrolase | 80.47% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.34% | 98.75% |
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| PubChem | 91995153 |
| LOTUS | LTS0207917 |
| wikiData | Q104202363 |