5,10,12-Trihydroxy-8-methoxy-3-methyl-3,4-dihydronaphtho[3,2-g]isochromene-1,6,11-trione
| Internal ID | ffc96b3d-c4c6-40ad-90ef-bbf38fe41c11 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 5,10,12-trihydroxy-8-methoxy-3-methyl-3,4-dihydronaphtho[3,2-g]isochromene-1,6,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O8/c1-6-3-8-12(19(25)27-6)18(24)14-13(15(8)21)16(22)9-4-7(26-2)5-10(20)11(9)17(14)23/h4-6,20-21,24H,3H2,1-2H3 |
| InChI Key | NWKXJUHARHFAFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14O8 |
| Molecular Weight | 370.30 g/mol |
| Exact Mass | 370.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5,10,12-Trihydroxy-8-methoxy-3-methyl-3,4-dihydronaphtho[3,2-g]isochromene-1,6,11-trione](https://plantaedb.com/storage/docs/compounds/2023/11/51012-trihydroxy-8-methoxy-3-methyl-34-dihydronaphtho32-gisochromene-1611-trione.jpg "2D Structure of 5,10,12-Trihydroxy-8-methoxy-3-methyl-3,4-dihydronaphtho[3,2-g]isochromene-1,6,11-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9201 | 92.01% |
| Caco-2 | - | 0.6044 | 60.44% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7649 | 76.49% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.8997 | 89.97% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6241 | 62.41% |
| P-glycoprotein inhibitior | - | 0.7524 | 75.24% |
| P-glycoprotein substrate | - | 0.8628 | 86.28% |
| CYP3A4 substrate | + | 0.5593 | 55.93% |
| CYP2C9 substrate | + | 0.6268 | 62.68% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.5774 | 57.74% |
| CYP2C19 inhibition | - | 0.8075 | 80.75% |
| CYP2D6 inhibition | - | 0.7580 | 75.80% |
| CYP1A2 inhibition | + | 0.7135 | 71.35% |
| CYP2C8 inhibition | - | 0.7861 | 78.61% |
| CYP inhibitory promiscuity | - | 0.8812 | 88.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.6281 | 62.81% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.4909 | 49.09% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6669 | 66.69% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7211 | 72.11% |
| skin sensitisation | - | 0.9384 | 93.84% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5639 | 56.39% |
| Acute Oral Toxicity (c) | I | 0.3619 | 36.19% |
| Estrogen receptor binding | + | 0.8595 | 85.95% |
| Androgen receptor binding | + | 0.6811 | 68.11% |
| Thyroid receptor binding | - | 0.6356 | 63.56% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | - | 0.5160 | 51.60% |
| PPAR gamma | + | 0.7308 | 73.08% |
| Honey bee toxicity | - | 0.8540 | 85.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9366 | 93.66% |
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% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.22% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.28% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.11% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.12% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.47% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.96% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.74% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.50% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.69% | 91.07% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.29% | 93.40% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.13% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.34% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 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 | 14680401 |
| LOTUS | LTS0276114 |
| wikiData | Q105186663 |