(7-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-5,6-dihydro-1H-isochromen-6-yl) 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 9ad31299-738d-4480-be56-219bdd4e98c1 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (7-hydroxy-7-methyl-8-oxo-3-prop-1-enyl-5,6-dihydro-1H-isochromen-6-yl) 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(21(3,26)19(24)15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-7,9,17,22-23,26H,8,10H2,1-3H3 |
| InChI Key | GIROBNCADSJPIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9511 | 95.11% |
| Caco-2 | + | 0.5358 | 53.58% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6967 | 69.67% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.8893 | 88.93% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7189 | 71.89% |
| P-glycoprotein inhibitior | - | 0.7297 | 72.97% |
| P-glycoprotein substrate | - | 0.5724 | 57.24% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.8481 | 84.81% |
| CYP2C9 inhibition | - | 0.6839 | 68.39% |
| CYP2C19 inhibition | - | 0.7174 | 71.74% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | + | 0.6720 | 67.20% |
| CYP2C8 inhibition | + | 0.6386 | 63.86% |
| CYP inhibitory promiscuity | - | 0.7069 | 70.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | - | 0.6861 | 68.61% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3831 | 38.31% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8200 | 82.00% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5741 | 57.41% |
| Acute Oral Toxicity (c) | III | 0.4474 | 44.74% |
| Estrogen receptor binding | + | 0.8999 | 89.99% |
| Androgen receptor binding | + | 0.5634 | 56.34% |
| Thyroid receptor binding | + | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | + | 0.8157 | 81.57% |
| Aromatase binding | + | 0.6201 | 62.01% |
| PPAR gamma | + | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.7140 | 71.40% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 99.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.52% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.36% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.03% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.91% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.67% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.88% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.57% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.43% | 91.19% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.98% | 96.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.38% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.64% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.42% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.39% | 82.38% |
| CHEMBL3194 | P02766 | Transthyretin | 80.85% | 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 | 75604879 |
| LOTUS | LTS0013967 |
| wikiData | Q104167203 |