(6E)-9,11-dihydroxy-4-methyl-4,5-dihydro-1H-3-benzoxecine-2,8-dione
| Internal ID | 30e89185-b176-4dc8-890b-5318ab33adad |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (6E)-9,11-dihydroxy-4-methyl-4,5-dihydro-1H-3-benzoxecine-2,8-dione |
| SMILES (Canonical) | CC1CC=CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O |
| SMILES (Isomeric) | CC1C/C=C/C(=O)C2=C(CC(=O)O1)C=C(C=C2O)O |
| InChI | InChI=1S/C14H14O5/c1-8-3-2-4-11(16)14-9(6-13(18)19-8)5-10(15)7-12(14)17/h2,4-5,7-8,15,17H,3,6H2,1H3/b4-2+ |
| InChI Key | UCKXWYAPJJITRZ-DUXPYHPUSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL478769 |
| (6E)-9,11-dihydroxy-4-methyl-4,5-dihydro-1H-3-benzoxecine-2,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9366 | 93.66% |
| Caco-2 | + | 0.7799 | 77.99% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6232 | 62.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.9024 | 90.24% |
| CYP3A4 substrate | + | 0.5392 | 53.92% |
| CYP2C9 substrate | - | 0.8031 | 80.31% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | + | 0.5372 | 53.72% |
| CYP2C9 inhibition | - | 0.6449 | 64.49% |
| CYP2C19 inhibition | - | 0.8045 | 80.45% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | - | 0.5996 | 59.96% |
| CYP2C8 inhibition | - | 0.8360 | 83.60% |
| CYP inhibitory promiscuity | - | 0.8665 | 86.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9073 | 90.73% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | + | 0.7564 | 75.64% |
| Skin irritation | - | 0.5790 | 57.90% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3892 | 38.92% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.6850 | 68.50% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5845 | 58.45% |
| Acute Oral Toxicity (c) | II | 0.3019 | 30.19% |
| Estrogen receptor binding | + | 0.6435 | 64.35% |
| Androgen receptor binding | + | 0.6281 | 62.81% |
| Thyroid receptor binding | - | 0.6146 | 61.46% |
| Glucocorticoid receptor binding | + | 0.7826 | 78.26% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | + | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.9344 | 93.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 | 97.56% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.80% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.11% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.83% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.20% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.75% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.92% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.88% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.83% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.68% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.52% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.45% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 6507102 |
| LOTUS | LTS0188374 |
| wikiData | Q77372365 |