Nephroarctin
| Internal ID | 2fc25220-aa08-4c6f-a07f-86ebf9097de6 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-methoxy-2,5,6-trimethylphenyl) 3,5-diformyl-2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O7/c1-9-6-15(26-5)12(4)19(10(9)2)27-20(25)16-11(3)13(7-21)17(23)14(8-22)18(16)24/h6-8,23-24H,1-5H3 |
| InChI Key | COJRBNIKTUZKMH-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| .beta.-Resorcylic acid, 3,5-diformyl-6-methyl-, 3-methoxy-2,5,6-trimethylphenyl ester |
| CHEBI:144177 |
| COJRBNIKTUZKMH-UHFFFAOYSA-N |
| (3-methoxy-2,5,6-trimethylphenyl) 3,5-diformyl-2,4-dihydroxy-6-methylbenzoate |
| Benzoic acid, 3,5-diformyl-2,4-dihydroxy-6-methyl-, 3-methoxy-2,5,6-trimethylphenyl ester |
| 3-Methoxy-2,5,6-trimethylphenyl 3,5-diformyl-2,4-dihydroxy-6-methylbenzoate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | + | 0.5881 | 58.81% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.8377 | 83.77% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5342 | 53.42% |
| P-glycoprotein inhibitior | - | 0.5297 | 52.97% |
| P-glycoprotein substrate | - | 0.7933 | 79.33% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.7343 | 73.43% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | + | 0.5301 | 53.01% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | + | 0.7389 | 73.89% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5454 | 54.54% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7763 | 77.63% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8689 | 86.89% |
| Androgen receptor binding | + | 0.5236 | 52.36% |
| Thyroid receptor binding | - | 0.5052 | 50.52% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6743 | 67.43% |
| Honey bee toxicity | - | 0.8566 | 85.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.36% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.36% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.51% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.17% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.86% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.98% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.08% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.62% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.44% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 597224 |
| LOTUS | LTS0166040 |
| wikiData | Q104967085 |