Epicoccone B
| Internal ID | 098e00ea-0474-494b-8910-0fb0b5d2f7dd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,6,7-trihydroxy-4-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C2COC(=O)C2=C(C(=C1O)O)O |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C(=C1O)O)O |
| InChI | InChI=1S/C9H8O5/c1-3-4-2-14-9(13)5(4)7(11)8(12)6(3)10/h10-12H,2H2,1H3 |
| InChI Key | IREYRQPUBOQACQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H8O5 |
| Molecular Weight | 196.16 g/mol |
| Exact Mass | 196.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL3104854 |
| BDBM50445475 |
| HY-N10294 |
| 1067224-41-2 |
| CS-0373677 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9244 | 92.44% |
| Caco-2 | - | 0.7755 | 77.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6307 | 63.07% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9232 | 92.32% |
| P-glycoprotein inhibitior | - | 0.9441 | 94.41% |
| P-glycoprotein substrate | - | 0.9755 | 97.55% |
| CYP3A4 substrate | - | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 0.5848 | 58.48% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.8039 | 80.39% |
| CYP2C19 inhibition | - | 0.8580 | 85.80% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | + | 0.6774 | 67.74% |
| CYP2C8 inhibition | - | 0.9447 | 94.47% |
| CYP inhibitory promiscuity | - | 0.7384 | 73.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6258 | 62.58% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | + | 0.9289 | 92.89% |
| Skin irritation | - | 0.5445 | 54.45% |
| Skin corrosion | - | 0.8959 | 89.59% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7519 | 75.19% |
| Micronuclear | + | 0.5755 | 57.55% |
| Hepatotoxicity | + | 0.7034 | 70.34% |
| skin sensitisation | - | 0.6881 | 68.81% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6299 | 62.99% |
| Acute Oral Toxicity (c) | III | 0.4777 | 47.77% |
| Estrogen receptor binding | - | 0.6603 | 66.03% |
| Androgen receptor binding | + | 0.5611 | 56.11% |
| Thyroid receptor binding | - | 0.8219 | 82.19% |
| Glucocorticoid receptor binding | - | 0.6319 | 63.19% |
| Aromatase binding | - | 0.7600 | 76.00% |
| PPAR gamma | - | 0.7173 | 71.73% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9406 | 94.06% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1957 | P08069 | Insulin-like growth factor I receptor |
560 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 95.57% | 98.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.64% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
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| PubChem | 76328313 |
| LOTUS | LTS0021565 |
| wikiData | Q105118802 |