Pseudocyphellarin a
| Internal ID | 80d0a3a8-6ec7-42a7-892c-da94726cf605 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-hydroxy-4-methoxycarbonyl-2,5,6-trimethylphenyl) 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O8/c1-8-10(3)16(23)13(7-22)18(25)15(8)21(27)29-19-11(4)9(2)14(20(26)28-6)17(24)12(19)5/h7,23-25H,1-6H3 |
| InChI Key | UHFZDRSLNDPMRZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEBI:144207 |
| (3-hydroxy-4-methoxycarbonyl-2,5,6-trimethylphenyl) 3-formyl-2,4-dihydroxy-5,6-dimethylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | + | 0.5442 | 54.42% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.8084 | 80.84% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7266 | 72.66% |
| P-glycoprotein inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein substrate | - | 0.8053 | 80.53% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| 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 | - | 0.6629 | 66.29% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | + | 0.6368 | 63.68% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3954 | 39.54% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6203 | 62.03% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8262 | 82.62% |
| Androgen receptor binding | + | 0.5362 | 53.62% |
| Thyroid receptor binding | - | 0.5358 | 53.58% |
| Glucocorticoid receptor binding | + | 0.6348 | 63.48% |
| Aromatase binding | - | 0.5295 | 52.95% |
| PPAR gamma | + | 0.6089 | 60.89% |
| Honey bee toxicity | - | 0.8608 | 86.08% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 98.10% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.45% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.25% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.75% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.67% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13964292 |
| LOTUS | LTS0234155 |
| wikiData | Q105272870 |