5,10-dihydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one
| Internal ID | 26d9326a-8c7d-4831-8eaf-17c8f2ca61b5 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5,10-dihydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one |
| SMILES (Canonical) | CC1C(=O)C2=C(C3=C(C(=CC(=C3)OC)OC)C(=C2CO1)O)O |
| SMILES (Isomeric) | CC1C(=O)C2=C(C3=C(C(=CC(=C3)OC)OC)C(=C2CO1)O)O |
| InChI | InChI=1S/C16H16O6/c1-7-14(17)13-10(6-22-7)16(19)12-9(15(13)18)4-8(20-2)5-11(12)21-3/h4-5,7,18-19H,6H2,1-3H3 |
| InChI Key | XBXKNALFTIULSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5,10-dihydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/510-dihydroxy-79-dimethoxy-3-methyl-1h-benzogisochromen-4-one.jpg "2D Structure of 5,10-dihydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | + | 0.5298 | 52.98% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6848 | 68.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6436 | 64.36% |
| P-glycoprotein inhibitior | - | 0.8350 | 83.50% |
| P-glycoprotein substrate | - | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.6606 | 66.06% |
| CYP2C19 inhibition | + | 0.5054 | 50.54% |
| CYP2D6 inhibition | - | 0.7431 | 74.31% |
| CYP1A2 inhibition | + | 0.9111 | 91.11% |
| CYP2C8 inhibition | - | 0.6825 | 68.25% |
| CYP inhibitory promiscuity | - | 0.5930 | 59.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7074 | 70.74% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | + | 0.5575 | 55.75% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9693 | 96.93% |
| Ames mutagenesis | + | 0.6563 | 65.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6687 | 66.87% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.9234 | 92.34% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8430 | 84.30% |
| Acute Oral Toxicity (c) | III | 0.6606 | 66.06% |
| Estrogen receptor binding | + | 0.8446 | 84.46% |
| Androgen receptor binding | + | 0.5786 | 57.86% |
| Thyroid receptor binding | + | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.8500 | 85.00% |
| Aromatase binding | - | 0.5210 | 52.10% |
| PPAR gamma | + | 0.7040 | 70.40% |
| Honey bee toxicity | - | 0.8168 | 81.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9258 | 92.58% |
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 | 99.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.97% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.95% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.37% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.31% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.04% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.46% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.78% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.89% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.86% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.43% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.90% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.90% | 99.23% |
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 | 163090078 |
| LOTUS | LTS0181223 |
| wikiData | Q104200829 |