Pseudocyphellarin B
| Internal ID | a54336b9-6c2a-43e0-a26c-96da08bb3095 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-hydroxy-4-methoxycarbonyl-2,5,6-trimethylphenyl) 2,4-dihydroxy-3-(hydroxymethyl)-5,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O8/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/h22-25H,7H2,1-6H3 |
| InChI Key | SEYDJFVJGHBZJQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O8 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9301 | 93.01% |
| Caco-2 | + | 0.5117 | 51.17% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8369 | 83.69% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.7648 | 76.48% |
| OATP1B3 inhibitior | - | 0.2824 | 28.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6877 | 68.77% |
| P-glycoprotein inhibitior | - | 0.7340 | 73.40% |
| P-glycoprotein substrate | - | 0.8059 | 80.59% |
| CYP3A4 substrate | + | 0.5054 | 50.54% |
| CYP2C9 substrate | - | 0.6161 | 61.61% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.7267 | 72.67% |
| CYP2C19 inhibition | - | 0.7557 | 75.57% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.5676 | 56.76% |
| CYP2C8 inhibition | - | 0.7234 | 72.34% |
| CYP inhibitory promiscuity | - | 0.6854 | 68.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8203 | 82.03% |
| Carcinogenicity (trinary) | Non-required | 0.7777 | 77.77% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | + | 0.6259 | 62.59% |
| Skin irritation | - | 0.8695 | 86.95% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3780 | 37.80% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5164 | 51.64% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5570 | 55.70% |
| Acute Oral Toxicity (c) | III | 0.6837 | 68.37% |
| Estrogen receptor binding | + | 0.7983 | 79.83% |
| Androgen receptor binding | - | 0.4905 | 49.05% |
| Thyroid receptor binding | - | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.5518 | 55.18% |
| Aromatase binding | + | 0.5839 | 58.39% |
| PPAR gamma | + | 0.5578 | 55.78% |
| Honey bee toxicity | - | 0.9132 | 91.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.80% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.75% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.71% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.22% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.90% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.85% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.65% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.58% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.37% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21606102 |
| LOTUS | LTS0088475 |
| wikiData | Q77512324 |