[6-Carbamoyloxy-2,3-dihydroxy-4-[(3-hydroxybenzoyl)amino]cyclohexyl] 2-hydroxy-6-methylbenzoate
| Internal ID | ce4eb59c-c4df-4632-a44c-583116331f74 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > o-Hydroxybenzoic acid esters |
| IUPAC Name | [6-carbamoyloxy-2,3-dihydroxy-4-[(3-hydroxybenzoyl)amino]cyclohexyl] 2-hydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24N2O9/c1-10-4-2-7-14(26)16(10)21(30)33-19-15(32-22(23)31)9-13(17(27)18(19)28)24-20(29)11-5-3-6-12(25)8-11/h2-8,13,15,17-19,25-28H,9H2,1H3,(H2,23,31)(H,24,29) |
| InChI Key | MLKJMCWWJSQBCJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O9 |
| Molecular Weight | 460.40 g/mol |
| Exact Mass | 460.14818035 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [6-Carbamoyloxy-2,3-dihydroxy-4-[(3-hydroxybenzoyl)amino]cyclohexyl] 2-hydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6-carbamoyloxy-23-dihydroxy-4-3-hydroxybenzoylaminocyclohexyl-2-hydroxy-6-methylbenzoate.jpg "2D Structure of [6-Carbamoyloxy-2,3-dihydroxy-4-[(3-hydroxybenzoyl)amino]cyclohexyl] 2-hydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5845 | 58.45% |
| Caco-2 | - | 0.7999 | 79.99% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5148 | 51.48% |
| OATP2B1 inhibitior | - | 0.7111 | 71.11% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5995 | 59.95% |
| P-glycoprotein inhibitior | - | 0.5294 | 52.94% |
| P-glycoprotein substrate | + | 0.6175 | 61.75% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 0.8124 | 81.24% |
| CYP2D6 substrate | - | 0.8435 | 84.35% |
| CYP3A4 inhibition | - | 0.9137 | 91.37% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | - | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.7258 | 72.58% |
| CYP2C8 inhibition | + | 0.6036 | 60.36% |
| CYP inhibitory promiscuity | - | 0.9100 | 91.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.8524 | 85.24% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7613 | 76.13% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5087 | 50.87% |
| skin sensitisation | - | 0.9113 | 91.13% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8054 | 80.54% |
| Acute Oral Toxicity (c) | III | 0.7243 | 72.43% |
| Estrogen receptor binding | + | 0.7096 | 70.96% |
| Androgen receptor binding | + | 0.5699 | 56.99% |
| Thyroid receptor binding | - | 0.5230 | 52.30% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6814 | 68.14% |
| PPAR gamma | + | 0.6445 | 64.45% |
| Honey bee toxicity | - | 0.8223 | 82.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8905 | 89.05% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.12% | 95.58% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 94.69% | 95.70% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.40% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 93.90% | 83.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.65% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 91.55% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.34% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.48% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.13% | 99.17% |
| CHEMBL258 | P06239 | Tyrosine-protein kinase LCK | 89.02% | 94.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.99% | 90.17% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 87.68% | 88.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.17% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.59% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.98% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.83% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.73% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.00% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.02% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.05% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815930 |
| LOTUS | LTS0276066 |
| wikiData | Q104171801 |