3-(4,5-Dihydroxy-6-methoxy-2-methyl-8-oxobenzo[g]chromen-10-yl)pyrrolidine-2,5-dione
| Internal ID | a53b1f4e-c7f6-4f2b-8167-8f725444898a |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 3-(4,5-dihydroxy-6-methoxy-2-methyl-8-oxobenzo[g]chromen-10-yl)pyrrolidine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H15NO7/c1-7-3-11(22)16-17(24)15-9(4-8(21)5-12(15)26-2)14(18(16)27-7)10-6-13(23)20-19(10)25/h3-5,10,22,24H,6H2,1-2H3,(H,20,23,25) |
| InChI Key | ZVZWZNGQYMVVRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H15NO7 |
| Molecular Weight | 369.30 g/mol |
| Exact Mass | 369.08485182 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-(4,5-Dihydroxy-6-methoxy-2-methyl-8-oxobenzo[g]chromen-10-yl)pyrrolidine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-45-dihydroxy-6-methoxy-2-methyl-8-oxobenzogchromen-10-ylpyrrolidine-25-dione.jpg "2D Structure of 3-(4,5-Dihydroxy-6-methoxy-2-methyl-8-oxobenzo[g]chromen-10-yl)pyrrolidine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.5323 | 53.23% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6147 | 61.47% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9611 | 96.11% |
| BSEP inhibitior | + | 0.6585 | 65.85% |
| P-glycoprotein inhibitior | - | 0.6609 | 66.09% |
| P-glycoprotein substrate | - | 0.5683 | 56.83% |
| CYP3A4 substrate | + | 0.6322 | 63.22% |
| CYP2C9 substrate | + | 0.5994 | 59.94% |
| CYP2D6 substrate | - | 0.8325 | 83.25% |
| CYP3A4 inhibition | - | 0.7858 | 78.58% |
| CYP2C9 inhibition | - | 0.8598 | 85.98% |
| CYP2C19 inhibition | - | 0.8965 | 89.65% |
| CYP2D6 inhibition | - | 0.8474 | 84.74% |
| CYP1A2 inhibition | - | 0.8908 | 89.08% |
| CYP2C8 inhibition | + | 0.4652 | 46.52% |
| CYP inhibitory promiscuity | - | 0.7913 | 79.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4611 | 46.11% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9687 | 96.87% |
| Skin irritation | - | 0.8266 | 82.66% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | + | 0.6036 | 60.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6568 | 65.68% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9198 | 91.98% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9219 | 92.19% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.6208 | 62.08% |
| Androgen receptor binding | + | 0.8253 | 82.53% |
| Thyroid receptor binding | - | 0.5268 | 52.68% |
| Glucocorticoid receptor binding | + | 0.7199 | 71.99% |
| Aromatase binding | - | 0.6585 | 65.85% |
| PPAR gamma | + | 0.8140 | 81.40% |
| Honey bee toxicity | - | 0.8222 | 82.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6566 | 65.66% |
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 | 99.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.77% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.91% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.60% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.52% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.76% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.35% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.21% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.54% | 95.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.33% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.34% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.94% | 94.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.88% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.58% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
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 | 162816615 |
| LOTUS | LTS0221099 |
| wikiData | Q104202850 |