[(7S)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 4-hydroxy-2-methoxy-6-methylbenzoate
| Internal ID | a9ef793f-d13c-411c-be5c-09bb192f1640 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O7/c1-5-6-15-8-13-9-18(22(3,26)20(24)16(13)11-28-15)29-21(25)19-12(2)7-14(23)10-17(19)27-4/h5-8,10,18,23,26H,9,11H2,1-4H3/b6-5+/t18?,22-/m0/s1 |
| InChI Key | SFJDSZNSKKHKOM-BWHDENFWSA-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. |
![2D Structure of [(7S)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 4-hydroxy-2-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a84b3780-8635-11ee-9290-13716baad3c2.jpg "2D Structure of [(7S)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 4-hydroxy-2-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9733 | 97.33% |
| Caco-2 | + | 0.6861 | 68.61% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7240 | 72.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6584 | 65.84% |
| P-glycoprotein inhibitior | + | 0.6305 | 63.05% |
| P-glycoprotein substrate | + | 0.5071 | 50.71% |
| CYP3A4 substrate | + | 0.6520 | 65.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.7823 | 78.23% |
| CYP2C9 inhibition | - | 0.7188 | 71.88% |
| CYP2C19 inhibition | - | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8584 | 85.84% |
| CYP1A2 inhibition | + | 0.7188 | 71.88% |
| CYP2C8 inhibition | + | 0.6797 | 67.97% |
| CYP inhibitory promiscuity | - | 0.7809 | 78.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.7188 | 71.88% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7262 | 72.62% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5561 | 55.61% |
| Acute Oral Toxicity (c) | III | 0.3650 | 36.50% |
| Estrogen receptor binding | + | 0.8866 | 88.66% |
| Androgen receptor binding | - | 0.4847 | 48.47% |
| Thyroid receptor binding | + | 0.7081 | 70.81% |
| Glucocorticoid receptor binding | + | 0.7840 | 78.40% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.6048 | 60.48% |
| Honey bee toxicity | - | 0.6981 | 69.81% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 99.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.77% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.40% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.11% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.87% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.45% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.05% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.36% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.16% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.72% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.25% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.22% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.01% | 96.00% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 81.91% | 95.55% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.78% | 83.82% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.05% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.42% | 98.21% |
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 | 145720739 |
| LOTUS | LTS0147450 |
| wikiData | Q105251780 |