(8-acetyloxy-7-methyl-6-oxo-3-prop-1-enyl-8,8a-dihydro-1H-isochromen-7-yl) 2,4-dimethoxy-6-methylbenzoate
| Internal ID | 374a8a36-76f1-4abd-a19b-0846cc2f1dc4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | (8-acetyloxy-7-methyl-6-oxo-3-prop-1-enyl-8,8a-dihydro-1H-isochromen-7-yl) 2,4-dimethoxy-6-methylbenzoate |
| SMILES (Canonical) | CC=CC1=CC2=CC(=O)C(C(C2CO1)OC(=O)C)(C)OC(=O)C3=C(C=C(C=C3C)OC)OC |
| SMILES (Isomeric) | CC=CC1=CC2=CC(=O)C(C(C2CO1)OC(=O)C)(C)OC(=O)C3=C(C=C(C=C3C)OC)OC |
| InChI | InChI=1S/C25H28O8/c1-7-8-17-10-16-11-21(27)25(4,23(32-15(3)26)19(16)13-31-17)33-24(28)22-14(2)9-18(29-5)12-20(22)30-6/h7-12,19,23H,13H2,1-6H3 |
| InChI Key | JUGXUOVAYWPMTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.5323 | 53.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7158 | 71.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9784 | 97.84% |
| P-glycoprotein inhibitior | + | 0.8904 | 89.04% |
| P-glycoprotein substrate | - | 0.5380 | 53.80% |
| CYP3A4 substrate | + | 0.6800 | 68.00% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.5099 | 50.99% |
| CYP2C9 inhibition | - | 0.5848 | 58.48% |
| CYP2C19 inhibition | + | 0.7063 | 70.63% |
| CYP2D6 inhibition | - | 0.8865 | 88.65% |
| CYP1A2 inhibition | + | 0.8161 | 81.61% |
| CYP2C8 inhibition | + | 0.6710 | 67.10% |
| CYP inhibitory promiscuity | + | 0.7042 | 70.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.7416 | 74.16% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6850 | 68.50% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7280 | 72.80% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7220 | 72.20% |
| Acute Oral Toxicity (c) | III | 0.5309 | 53.09% |
| Estrogen receptor binding | + | 0.8495 | 84.95% |
| Androgen receptor binding | + | 0.7387 | 73.87% |
| Thyroid receptor binding | + | 0.6885 | 68.85% |
| Glucocorticoid receptor binding | + | 0.8297 | 82.97% |
| Aromatase binding | + | 0.5228 | 52.28% |
| PPAR gamma | + | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.6996 | 69.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9770 | 97.70% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.25% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.44% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.96% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.98% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.42% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.27% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.49% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.91% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.77% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.50% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.22% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.18% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.46% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.64% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.62% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.61% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.11% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.32% | 96.43% |
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 | 85276634 |
| LOTUS | LTS0139125 |
| wikiData | Q104169871 |