[7-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 487e2f89-fae7-49e0-8918-d5a08bf6a242 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [7-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-17-8-12-7-14(4-3-5-22)28-10-15(12)19(25)21(17,2)27/h3-4,6-7,9,17,22-24,27H,5,8,10H2,1-2H3 |
| InChI Key | IJXINSBAHMLBBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6362d560-8631-11ee-8d2f-7548c951aa84.jpg "2D Structure of [7-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8915 | 89.15% |
| Caco-2 | - | 0.6385 | 63.85% |
| Blood Brain Barrier | - | 0.5898 | 58.98% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7097 | 70.97% |
| OATP2B1 inhibitior | - | 0.5816 | 58.16% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9024 | 90.24% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5747 | 57.47% |
| P-glycoprotein inhibitior | - | 0.6887 | 68.87% |
| P-glycoprotein substrate | - | 0.5961 | 59.61% |
| CYP3A4 substrate | + | 0.6515 | 65.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.8536 | 85.36% |
| CYP2C9 inhibition | - | 0.7390 | 73.90% |
| CYP2C19 inhibition | - | 0.7100 | 71.00% |
| CYP2D6 inhibition | - | 0.8786 | 87.86% |
| CYP1A2 inhibition | - | 0.5623 | 56.23% |
| CYP2C8 inhibition | + | 0.6397 | 63.97% |
| CYP inhibitory promiscuity | - | 0.5853 | 58.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4301 | 43.01% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5640 | 56.40% |
| Acute Oral Toxicity (c) | III | 0.5440 | 54.40% |
| Estrogen receptor binding | + | 0.8855 | 88.55% |
| Androgen receptor binding | + | 0.5916 | 59.16% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | + | 0.8442 | 84.42% |
| Aromatase binding | + | 0.6847 | 68.47% |
| PPAR gamma | + | 0.6906 | 69.06% |
| Honey bee toxicity | - | 0.7817 | 78.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 99.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.26% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.83% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.83% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.42% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.39% | 95.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.81% | 82.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.55% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.30% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.45% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162861338 |
| LOTUS | LTS0145545 |
| wikiData | Q105114201 |