Chaetone G
| Internal ID | de146432-d920-424c-89b3-2234f40a6000 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 1,7,10-trihydroxy-8-methoxy-3-methyl-6H-benzo[c][1]benzoxepin-11-one |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OCC3=C(C2=O)C(=CC(=C3O)OC)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OCC3=C(C2=O)C(=CC(=C3O)OC)O)O |
| InChI | InChI=1S/C16H14O6/c1-7-3-9(17)14-11(4-7)22-6-8-13(16(14)20)10(18)5-12(21-2)15(8)19/h3-5,17-19H,6H2,1-2H3 |
| InChI Key | CTEQSAIJQFLAHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.6945 | 69.45% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7065 | 70.65% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7438 | 74.38% |
| P-glycoprotein inhibitior | - | 0.8492 | 84.92% |
| P-glycoprotein substrate | - | 0.9146 | 91.46% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.5348 | 53.48% |
| CYP2C9 inhibition | + | 0.5513 | 55.13% |
| CYP2C19 inhibition | + | 0.7218 | 72.18% |
| CYP2D6 inhibition | - | 0.7349 | 73.49% |
| CYP1A2 inhibition | + | 0.8053 | 80.53% |
| CYP2C8 inhibition | - | 0.8398 | 83.98% |
| CYP inhibitory promiscuity | + | 0.5091 | 50.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.9175 | 91.75% |
| Skin irritation | - | 0.7203 | 72.03% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5942 | 59.42% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8827 | 88.27% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6138 | 61.38% |
| Acute Oral Toxicity (c) | III | 0.4702 | 47.02% |
| Estrogen receptor binding | + | 0.7874 | 78.74% |
| Androgen receptor binding | + | 0.6882 | 68.82% |
| Thyroid receptor binding | - | 0.5365 | 53.65% |
| Glucocorticoid receptor binding | + | 0.8791 | 87.91% |
| Aromatase binding | + | 0.5196 | 51.96% |
| PPAR gamma | + | 0.8152 | 81.52% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9333 | 93.33% |
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 | 97.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.02% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.70% | 89.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 90.28% | 98.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.75% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.72% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.41% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.03% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.66% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.54% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.32% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132526108 |
| LOTUS | LTS0228331 |
| wikiData | Q77370364 |