7-hydroxy-6-methoxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione
| Internal ID | 29370e93-4bcd-458d-abde-5fc4a20f2d41 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 7-hydroxy-6-methoxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione |
| SMILES (Canonical) | CC1C(C2=C(O1)C3=C(C(=C(C=C3C)O)OC)C(=O)C2=O)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)C3=C(C(=C(C=C3C)O)OC)C(=O)C2=O)(C)C |
| InChI | InChI=1S/C17H18O5/c1-7-6-9(18)15(21-5)11-10(7)16-12(14(20)13(11)19)17(3,4)8(2)22-16/h6,8,18H,1-5H3 |
| InChI Key | HXWIMXDSPPVVRH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O5 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-6-methoxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-6-methoxy-2339-tetramethyl-2h-benzog1benzofuran-45-dione.jpg "2D Structure of 7-hydroxy-6-methoxy-2,3,3,9-tetramethyl-2H-benzo[g][1]benzofuran-4,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6482 | 64.82% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8060 | 80.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8755 | 87.55% |
| P-glycoprotein inhibitior | - | 0.8347 | 83.47% |
| P-glycoprotein substrate | - | 0.9292 | 92.92% |
| CYP3A4 substrate | + | 0.5605 | 56.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7905 | 79.05% |
| CYP3A4 inhibition | - | 0.5279 | 52.79% |
| CYP2C9 inhibition | + | 0.6620 | 66.20% |
| CYP2C19 inhibition | + | 0.5619 | 56.19% |
| CYP2D6 inhibition | - | 0.8131 | 81.31% |
| CYP1A2 inhibition | + | 0.7259 | 72.59% |
| CYP2C8 inhibition | - | 0.7949 | 79.49% |
| CYP inhibitory promiscuity | + | 0.8208 | 82.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Danger | 0.5105 | 51.05% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | + | 0.8101 | 81.01% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6036 | 60.36% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7178 | 71.78% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5700 | 57.00% |
| Acute Oral Toxicity (c) | III | 0.5111 | 51.11% |
| Estrogen receptor binding | + | 0.7917 | 79.17% |
| Androgen receptor binding | - | 0.6076 | 60.76% |
| Thyroid receptor binding | - | 0.5319 | 53.19% |
| Glucocorticoid receptor binding | - | 0.4721 | 47.21% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.8651 | 86.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 98.42% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.76% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.43% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.34% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.18% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.78% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.82% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.45% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.91% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
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 | 102428935 |
| LOTUS | LTS0159253 |
| wikiData | Q104168504 |