5,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1,6,9-trione
| Internal ID | 4a73277e-cfbf-4bf9-89be-5365c715d967 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 6,9-dihydroxy-7-methoxy-3-methylbenzo[g]isochromene-1,5,10-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O7/c1-5-3-6-9(15(20)22-5)14(19)10-7(16)4-8(21-2)13(18)11(10)12(6)17/h3-4,16,18H,1-2H3 |
| InChI Key | DYFIQUYQTFESOA-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H10O7 |
| Molecular Weight | 302.23 g/mol |
| Exact Mass | 302.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 5,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho[2,3-c]pyran-1,6,9-trione |
| 119975-65-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9035 | 90.35% |
| Caco-2 | + | 0.6546 | 65.46% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7201 | 72.01% |
| OATP2B1 inhibitior | - | 0.7058 | 70.58% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8235 | 82.35% |
| P-glycoprotein inhibitior | - | 0.8136 | 81.36% |
| P-glycoprotein substrate | - | 0.8598 | 85.98% |
| CYP3A4 substrate | + | 0.5060 | 50.60% |
| CYP2C9 substrate | + | 0.6393 | 63.93% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9151 | 91.51% |
| CYP2C9 inhibition | - | 0.7589 | 75.89% |
| CYP2C19 inhibition | - | 0.8710 | 87.10% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | + | 0.6747 | 67.47% |
| CYP2C8 inhibition | - | 0.6691 | 66.91% |
| CYP inhibitory promiscuity | - | 0.7614 | 76.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | + | 0.7096 | 70.96% |
| Skin irritation | - | 0.6982 | 69.82% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7320 | 73.20% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9424 | 94.24% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5603 | 56.03% |
| Acute Oral Toxicity (c) | II | 0.5187 | 51.87% |
| Estrogen receptor binding | + | 0.7013 | 70.13% |
| Androgen receptor binding | + | 0.5804 | 58.04% |
| Thyroid receptor binding | - | 0.6803 | 68.03% |
| Glucocorticoid receptor binding | + | 0.7041 | 70.41% |
| Aromatase binding | + | 0.5209 | 52.09% |
| PPAR gamma | + | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 | 97.08% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.10% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.20% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.23% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.72% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.95% | 98.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.10% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.87% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.22% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.49% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.35% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.70% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136834046 |
| LOTUS | LTS0077548 |
| wikiData | Q104991351 |