Conioxepinol D
| Internal ID | 546e90f8-d786-4af6-9b7d-42be2a356639 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | methyl (5R,5aS)-5,10,11-trihydroxy-8-methyl-1-oxo-5H-oxepino[4,3-b]chromene-5a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O8/c1-7-5-8(17)11-9(6-7)24-16(15(21)22-2)10(18)3-4-23-14(20)12(16)13(11)19/h3-6,10,17-19H,1-2H3/t10-,16-/m1/s1 |
| InChI Key | LJZIATQTOHOMBR-QLJPJBMISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H14O8 |
| Molecular Weight | 334.28 g/mol |
| Exact Mass | 334.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| methyl (5R,5aS)-5,10,11-trihydroxy-8-methyl-1-oxo-5H-oxepino[4,3-b]chromene-5a-carboxylate |
| Methyl (5R,5as)-5,10,11-trihydroxy-8-methyl-1-oxo-1H,5H,5ah-oxepino(4,3-b)chromene-5a-carboxylic acid |
| Methyl (5R,5as)-5,10,11-trihydroxy-8-methyl-1-oxo-1H,5H,5ah-oxepino[4,3-b]chromene-5a-carboxylic acid |
| methyl (5R,5aS)-5,10,11-trihydroxy-8-methyl-1-oxo-5H-oxepino(4,3-b)chromene-5a-carboxylate |
| RefChem:127767 |
| CHEMBL1098079 |
| CHEBI:201928 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9482 | 94.82% |
| Caco-2 | - | 0.6835 | 68.35% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5979 | 59.79% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5214 | 52.14% |
| P-glycoprotein inhibitior | - | 0.6822 | 68.22% |
| P-glycoprotein substrate | - | 0.7808 | 78.08% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.6484 | 64.84% |
| CYP2C9 inhibition | - | 0.7063 | 70.63% |
| CYP2C19 inhibition | - | 0.5851 | 58.51% |
| CYP2D6 inhibition | - | 0.8499 | 84.99% |
| CYP1A2 inhibition | - | 0.8588 | 85.88% |
| CYP2C8 inhibition | - | 0.5736 | 57.36% |
| CYP inhibitory promiscuity | - | 0.5268 | 52.68% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Danger | 0.5263 | 52.63% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.7238 | 72.38% |
| Skin irritation | - | 0.6357 | 63.57% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7620 | 76.20% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7694 | 76.94% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.4323 | 43.23% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.6947 | 69.47% |
| Thyroid receptor binding | + | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.8798 | 87.98% |
| Aromatase binding | + | 0.5641 | 56.41% |
| PPAR gamma | + | 0.7958 | 79.58% |
| Honey bee toxicity | - | 0.7592 | 75.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9582 | 95.82% |
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 | 98.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.24% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.85% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.74% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.42% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.22% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.09% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.44% | 94.80% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.39% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.09% | 89.63% |
| CHEMBL5028 | O14672 | ADAM10 | 82.48% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.37% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.93% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.64% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54734316 |
| LOTUS | LTS0048898 |
| wikiData | Q77368140 |