cercophorin B
| Internal ID | d25764ed-4bd8-4972-909a-0e3b3501ffee |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | (2-hydroxy-5-methoxy-3-methoxycarbonylphenyl) 6,8-dihydroxy-3-methyl-1-oxoisochromene-7-carboxylate |
| SMILES (Canonical) | CC1=CC2=CC(=C(C(=C2C(=O)O1)O)C(=O)OC3=CC(=CC(=C3O)C(=O)OC)OC)O |
| SMILES (Isomeric) | CC1=CC2=CC(=C(C(=C2C(=O)O1)O)C(=O)OC3=CC(=CC(=C3O)C(=O)OC)OC)O |
| InChI | InChI=1S/C20H16O10/c1-8-4-9-5-12(21)15(17(23)14(9)19(25)29-8)20(26)30-13-7-10(27-2)6-11(16(13)22)18(24)28-3/h4-7,21-23H,1-3H3 |
| InChI Key | RFIFNISZAQAYIG-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 | 4.10 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2-hydroxy-5-methoxy-3-methoxycarbonylphenyl) 6,8-dihydroxy-3-methyl-1-oxoisochromene-7-carboxylate |
| RefChem:124479 |
| CHEMBL460338 |
| CHEBI:201597 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8107 | 81.07% |
| Caco-2 | - | 0.5757 | 57.57% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5227 | 52.27% |
| OATP2B1 inhibitior | - | 0.7043 | 70.43% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.8126 | 81.26% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5694 | 56.94% |
| P-glycoprotein inhibitior | + | 0.6025 | 60.25% |
| P-glycoprotein substrate | - | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.5726 | 57.26% |
| 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 | + | 0.6094 | 60.94% |
| 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 | - | 0.5318 | 53.18% |
| Skin irritation | - | 0.7463 | 74.63% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4440 | 44.40% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| 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 | - | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | II | 0.5013 | 50.13% |
| Estrogen receptor binding | + | 0.8005 | 80.05% |
| Androgen receptor binding | + | 0.7170 | 71.70% |
| Thyroid receptor binding | - | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.7631 | 76.31% |
| Aromatase binding | + | 0.5214 | 52.14% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.7426 | 74.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 98.21% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.90% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.79% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.57% | 95.50% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 92.34% | 95.39% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.14% | 81.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.25% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.07% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.15% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.06% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.24% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.89% | 87.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.76% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.10% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.93% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.87% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9979276 |
| LOTUS | LTS0008387 |
| wikiData | Q77310247 |