(7-acetyloxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
| Internal ID | a94fc55f-48a6-48c3-a43d-8de9ad8e002d |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (7-acetyloxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O8/c1-6-7-16-9-15-10-20(24(4,32-14(3)25)22(27)18(15)12-30-16)31-23(28)21-13(2)8-17(29-5)11-19(21)26/h6-8,11,16,20,26H,9-10,12H2,1-5H3 |
| InChI Key | KZUVIZCYFSYMDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O8 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7759 | 77.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.5874 | 58.74% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.6241 | 62.41% |
| CYP2C9 inhibition | - | 0.8304 | 83.04% |
| CYP2C19 inhibition | - | 0.6571 | 65.71% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | + | 0.6051 | 60.51% |
| CYP2C8 inhibition | + | 0.6188 | 61.88% |
| CYP inhibitory promiscuity | - | 0.7944 | 79.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9306 | 93.06% |
| Skin irritation | - | 0.7121 | 71.21% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4489 | 44.89% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7818 | 78.18% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7701 | 77.01% |
| Acute Oral Toxicity (c) | III | 0.4482 | 44.82% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.6706 | 67.06% |
| Thyroid receptor binding | + | 0.5380 | 53.80% |
| Glucocorticoid receptor binding | + | 0.8464 | 84.64% |
| Aromatase binding | + | 0.5343 | 53.43% |
| PPAR gamma | + | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.6812 | 68.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 99.28% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.00% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.87% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.01% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.76% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.10% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.76% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.70% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.55% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.20% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.52% | 97.28% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.04% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.69% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.59% | 85.11% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.24% | 95.55% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.12% | 82.38% |
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 | 163064242 |
| LOTUS | LTS0242118 |
| wikiData | Q104170741 |