3-Methyl-7,9,10-trihydroxy-1H-naphtho[2,3-c]pyran-1-one
| Internal ID | 2b5a2fd5-5ade-45c9-9e97-2178ff33bc0c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 7,9,10-trihydroxy-3-methylbenzo[g]isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10O5/c1-6-2-7-3-8-4-9(15)5-10(16)11(8)13(17)12(7)14(18)19-6/h2-5,15-17H,1H3 |
| InChI Key | CHFXJVIAQRGNOY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H10O5 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| nor-toralactone |
| CHEBI:146018 |
| 7,9,10-trihydroxy-3-methylbenzo[g]isochromen-1-one |
| 7,9,10-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one |
| 7,9,10-trihydroxy-3-methyl-1H-naphtho[2,3-c]pyran-1-one |
![2D Structure of 3-Methyl-7,9,10-trihydroxy-1H-naphtho[2,3-c]pyran-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/3-methyl-7910-trihydroxy-1h-naphtho23-cpyran-1-one.jpg "2D Structure of 3-Methyl-7,9,10-trihydroxy-1H-naphtho[2,3-c]pyran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9472 | 94.72% |
| Caco-2 | + | 0.7733 | 77.33% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5694 | 56.94% |
| OATP2B1 inhibitior | - | 0.6936 | 69.36% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8882 | 88.82% |
| P-glycoprotein inhibitior | - | 0.8864 | 88.64% |
| P-glycoprotein substrate | - | 0.9069 | 90.69% |
| CYP3A4 substrate | - | 0.5349 | 53.49% |
| CYP2C9 substrate | + | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | + | 0.7556 | 75.56% |
| CYP2C9 inhibition | - | 0.7467 | 74.67% |
| CYP2C19 inhibition | - | 0.8813 | 88.13% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | + | 0.7511 | 75.11% |
| CYP2C8 inhibition | - | 0.8114 | 81.14% |
| CYP inhibitory promiscuity | - | 0.6794 | 67.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5806 | 58.06% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | + | 0.9303 | 93.03% |
| Skin irritation | + | 0.5321 | 53.21% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6838 | 68.38% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9170 | 91.70% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6109 | 61.09% |
| Acute Oral Toxicity (c) | III | 0.8271 | 82.71% |
| Estrogen receptor binding | + | 0.6574 | 65.74% |
| Androgen receptor binding | + | 0.6885 | 68.85% |
| Thyroid receptor binding | - | 0.5419 | 54.19% |
| Glucocorticoid receptor binding | + | 0.9023 | 90.23% |
| Aromatase binding | + | 0.5562 | 55.62% |
| PPAR gamma | + | 0.7565 | 75.65% |
| Honey bee toxicity | - | 0.9453 | 94.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8710 | 87.10% |
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 | 96.20% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.36% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.41% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.11% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.54% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.51% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.08% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.35% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.24% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.40% | 96.12% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.68% | 90.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.40% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.75% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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