Cercophorin C
| Internal ID | a22a61d4-ab9c-427a-b9f1-ba163e53f20b |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | (2-hydroxy-4-methoxy-6-methoxycarbonylphenyl) 6,8-dihydroxy-3-methyl-1-oxoisochromene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O10/c1-8-4-9-5-12(21)15(16(23)14(9)19(25)29-8)20(26)30-17-11(18(24)28-3)6-10(27-2)7-13(17)22/h4-7,21-23H,1-3H3 |
| InChI Key | FYRHLZVZOQUTTL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O10 |
| Molecular Weight | 416.30 g/mol |
| Exact Mass | 416.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL516835 |
| (2-hydroxy-4-methoxy-6-methoxycarbonylphenyl) 6,8-dihydroxy-3-methyl-1-oxoisochromene-7-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8107 | 81.07% |
| Caco-2 | - | 0.5798 | 57.98% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5227 | 52.27% |
| OATP2B1 inhibitior | - | 0.7045 | 70.45% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.8126 | 81.26% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6891 | 68.91% |
| P-glycoprotein inhibitior | + | 0.6118 | 61.18% |
| P-glycoprotein substrate | - | 0.7674 | 76.74% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 0.5505 | 55.05% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | - | 0.9463 | 94.63% |
| CYP2C19 inhibition | - | 0.9578 | 95.78% |
| CYP2D6 inhibition | - | 0.8903 | 89.03% |
| CYP1A2 inhibition | + | 0.5736 | 57.36% |
| CYP2C8 inhibition | + | 0.6242 | 62.42% |
| CYP inhibitory promiscuity | - | 0.7268 | 72.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5930 | 59.30% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.5728 | 57.28% |
| Skin irritation | - | 0.7463 | 74.63% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6597 | 65.97% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5348 | 53.48% |
| skin sensitisation | - | 0.9390 | 93.90% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5400 | 54.00% |
| Acute Oral Toxicity (c) | II | 0.5013 | 50.13% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.6775 | 67.75% |
| Thyroid receptor binding | - | 0.5647 | 56.47% |
| Glucocorticoid receptor binding | + | 0.7357 | 73.57% |
| Aromatase binding | + | 0.5302 | 53.02% |
| PPAR gamma | + | 0.7363 | 73.63% |
| Honey bee toxicity | - | 0.8078 | 80.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9321 | 93.21% |
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 | 98.56% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.38% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.76% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.55% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.87% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.08% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.48% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.43% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.23% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.89% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.44% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.37% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.54% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.52% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.66% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.39% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.78% | 95.56% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.63% | 95.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.33% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10341838 |
| LOTUS | LTS0154898 |
| wikiData | Q104166909 |