Chaetone C
| Internal ID | 9e0c80d7-e713-40a0-ab2a-926124ebfa2b |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 3,10-dihydroxy-1,4-dimethoxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3OC2)OC)O)OC |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3OC2)OC)O)OC |
| InChI | InChI=1S/C17H16O6/c1-8-4-9-7-23-17-14(15(20)13(9)10(18)5-8)12(21-2)6-11(19)16(17)22-3/h4-6,18-19H,7H2,1-3H3 |
| InChI Key | UPINJJRQXNLRCS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 3,10-dihydroxy-1,4-dimethoxy-8-methyl-6H-benzo(c)(1)benzoxepin-11-one |
| 3,10-dihydroxy-1,4-dimethoxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one |
| RefChem:124935 |
| CHEMBL5181642 |
| CHEBI:200755 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9535 | 95.35% |
| Caco-2 | + | 0.9089 | 90.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6863 | 68.63% |
| OATP2B1 inhibitior | - | 0.7185 | 71.85% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5620 | 56.20% |
| P-glycoprotein inhibitior | - | 0.8010 | 80.10% |
| P-glycoprotein substrate | - | 0.9209 | 92.09% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.6812 | 68.12% |
| CYP2C9 inhibition | - | 0.5410 | 54.10% |
| CYP2C19 inhibition | + | 0.6268 | 62.68% |
| CYP2D6 inhibition | - | 0.8048 | 80.48% |
| CYP1A2 inhibition | + | 0.8216 | 82.16% |
| CYP2C8 inhibition | - | 0.7660 | 76.60% |
| CYP inhibitory promiscuity | + | 0.6248 | 62.48% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | + | 0.8176 | 81.76% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3799 | 37.99% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8793 | 87.93% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4753 | 47.53% |
| Acute Oral Toxicity (c) | III | 0.4304 | 43.04% |
| Estrogen receptor binding | + | 0.7970 | 79.70% |
| Androgen receptor binding | + | 0.5443 | 54.43% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.6990 | 69.90% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6377 | 63.77% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9344 | 93.44% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.73% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.06% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.40% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.84% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.36% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.13% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.83% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.16% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.94% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.44% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.15% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.86% | 94.45% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.23% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.91% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.34% | 97.21% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.21% | 82.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584126 |
| LOTUS | LTS0134675 |
| wikiData | Q77279946 |