(6-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-5,6-dihydro-1H-isochromen-7-yl) 4-hydroxy-2-methoxy-6-methylbenzoate
| Internal ID | 5a642e76-e8d6-48f2-9d09-48a31b041cbb |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (6-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-5,6-dihydro-1H-isochromen-7-yl) 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h5-8,10,18,23-24H,9,11H2,1-4H3 |
| InChI Key | KFFKMHLZUAKCOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5303 | 53.03% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7130 | 71.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8071 | 80.71% |
| P-glycoprotein inhibitior | + | 0.5795 | 57.95% |
| P-glycoprotein substrate | + | 0.5078 | 50.78% |
| CYP3A4 substrate | + | 0.6774 | 67.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.7180 | 71.80% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.7710 | 77.10% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | + | 0.5855 | 58.55% |
| CYP2C8 inhibition | + | 0.6916 | 69.16% |
| CYP inhibitory promiscuity | - | 0.8605 | 86.05% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.6969 | 69.69% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3988 | 39.88% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7783 | 77.83% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | III | 0.4412 | 44.12% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | + | 0.6086 | 60.86% |
| Thyroid receptor binding | + | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | + | 0.7615 | 76.15% |
| Aromatase binding | + | 0.5258 | 52.58% |
| PPAR gamma | + | 0.7534 | 75.34% |
| Honey bee toxicity | - | 0.7189 | 71.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 98.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.71% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.93% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.86% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.14% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.75% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.52% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.91% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.38% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.25% | 83.82% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.98% | 82.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.61% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.12% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.01% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.39% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.20% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.35% | 90.71% |
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 | 156602826 |
| LOTUS | LTS0049991 |
| wikiData | Q104170236 |