[(7R,8S)-7-acetyloxy-5-formyl-3,7-dimethyl-6-oxo-8H-isochromen-8-yl] acetate
| Internal ID | 762abb29-5837-4546-abc2-a27dd93a6920 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [(7R,8S)-7-acetyloxy-5-formyl-3,7-dimethyl-6-oxo-8H-isochromen-8-yl] acetate |
| SMILES (Canonical) | CC1=CC2=C(C(=O)C(C(C2=CO1)OC(=O)C)(C)OC(=O)C)C=O |
| SMILES (Isomeric) | CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)OC(=O)C)(C)OC(=O)C)C=O |
| InChI | InChI=1S/C16H16O7/c1-8-5-11-12(6-17)14(20)16(4,23-10(3)19)15(22-9(2)18)13(11)7-21-8/h5-7,15H,1-4H3/t15-,16-/m0/s1 |
| InChI Key | QVXVIOCTOACBNT-HOTGVXAUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(7R,8S)-7-acetyloxy-5-formyl-3,7-dimethyl-6-oxo-8H-isochromen-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7r8s-7-acetyloxy-5-formyl-37-dimethyl-6-oxo-8h-isochromen-8-yl-acetate.jpg "2D Structure of [(7R,8S)-7-acetyloxy-5-formyl-3,7-dimethyl-6-oxo-8H-isochromen-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.7234 | 72.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6682 | 66.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7402 | 74.02% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6953 | 69.53% |
| P-glycoprotein inhibitior | - | 0.6155 | 61.55% |
| P-glycoprotein substrate | - | 0.8031 | 80.31% |
| CYP3A4 substrate | + | 0.6270 | 62.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8984 | 89.84% |
| CYP3A4 inhibition | - | 0.5988 | 59.88% |
| CYP2C9 inhibition | - | 0.9471 | 94.71% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.7074 | 70.74% |
| CYP2C8 inhibition | - | 0.5806 | 58.06% |
| CYP inhibitory promiscuity | - | 0.6100 | 61.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4326 | 43.26% |
| Eye corrosion | - | 0.9624 | 96.24% |
| Eye irritation | - | 0.7866 | 78.66% |
| Skin irritation | - | 0.5633 | 56.33% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5990 | 59.90% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6179 | 61.79% |
| skin sensitisation | - | 0.6958 | 69.58% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.5534 | 55.34% |
| Estrogen receptor binding | + | 0.7678 | 76.78% |
| Androgen receptor binding | + | 0.5237 | 52.37% |
| Thyroid receptor binding | - | 0.6631 | 66.31% |
| Glucocorticoid receptor binding | - | 0.6536 | 65.36% |
| Aromatase binding | - | 0.6487 | 64.87% |
| PPAR gamma | - | 0.5351 | 53.51% |
| Honey bee toxicity | - | 0.7214 | 72.14% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 | 92.47% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.29% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.74% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.17% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.64% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.30% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.01% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.89% | 94.08% |
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 | 76321119 |
| LOTUS | LTS0199333 |
| wikiData | Q105228989 |