Chaetone D
| Internal ID | a2e809e9-8444-4ed7-9758-ac1a415b68b6 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 4,10-dihydroxy-1-methoxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3OC2)O)OC |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3OC2)O)OC |
| InChI | InChI=1S/C16H14O5/c1-8-5-9-7-21-16-10(17)3-4-12(20-2)14(16)15(19)13(9)11(18)6-8/h3-6,17-18H,7H2,1-2H3 |
| InChI Key | GOCARFFKXUMOPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | + | 0.8799 | 87.99% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7040 | 70.40% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.9638 | 96.38% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4828 | 48.28% |
| P-glycoprotein inhibitior | - | 0.8704 | 87.04% |
| P-glycoprotein substrate | - | 0.9167 | 91.67% |
| CYP3A4 substrate | + | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.5848 | 58.48% |
| CYP2C9 inhibition | + | 0.6025 | 60.25% |
| CYP2C19 inhibition | + | 0.6964 | 69.64% |
| CYP2D6 inhibition | - | 0.7008 | 70.08% |
| CYP1A2 inhibition | + | 0.8080 | 80.80% |
| CYP2C8 inhibition | - | 0.7437 | 74.37% |
| CYP inhibitory promiscuity | + | 0.6516 | 65.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | + | 0.7326 | 73.26% |
| Skin irritation | - | 0.7356 | 73.56% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4691 | 46.91% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6294 | 62.94% |
| Acute Oral Toxicity (c) | III | 0.4118 | 41.18% |
| Estrogen receptor binding | + | 0.8107 | 81.07% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | - | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | + | 0.7285 | 72.85% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6267 | 62.67% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8867 | 88.67% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.95% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.57% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.18% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.76% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.11% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.97% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.43% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.42% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.39% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.82% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.87% | 94.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.36% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.48% | 97.21% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.10% | 82.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584195 |
| LOTUS | LTS0257473 |
| wikiData | Q77280751 |