6-hydroxy-2,8-dimethoxy-4-(methoxymethylidene)-2-methyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-5-one
| Internal ID | f537bbb0-8122-4d75-9253-2cd3c709f841 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6-hydroxy-2,8-dimethoxy-4-(methoxymethylidene)-2-methyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-5-one |
| SMILES (Canonical) | CC1(CC2C(O1)C3=C(C(=CC(=C3)OC)O)C(=O)C2=COC)OC |
| SMILES (Isomeric) | CC1(CC2C(O1)C3=C(C(=CC(=C3)OC)O)C(=O)C2=COC)OC |
| InChI | InChI=1S/C17H20O6/c1-17(22-4)7-11-12(8-20-2)15(19)14-10(16(11)23-17)5-9(21-3)6-13(14)18/h5-6,8,11,16,18H,7H2,1-4H3 |
| InChI Key | YNQDIUITYOXMCO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-2,8-dimethoxy-4-(methoxymethylidene)-2-methyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-28-dimethoxy-4-methoxymethylidene-2-methyl-3a9b-dihydro-3h-benzog1benzofuran-5-one.jpg "2D Structure of 6-hydroxy-2,8-dimethoxy-4-(methoxymethylidene)-2-methyl-3a,9b-dihydro-3H-benzo[g][1]benzofuran-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9015 | 90.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6120 | 61.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8361 | 83.61% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6020 | 60.20% |
| P-glycoprotein inhibitior | - | 0.7154 | 71.54% |
| P-glycoprotein substrate | - | 0.8128 | 81.28% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8366 | 83.66% |
| CYP3A4 inhibition | - | 0.6057 | 60.57% |
| CYP2C9 inhibition | - | 0.7364 | 73.64% |
| CYP2C19 inhibition | + | 0.5294 | 52.94% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | + | 0.6465 | 64.65% |
| CYP2C8 inhibition | + | 0.4436 | 44.36% |
| CYP inhibitory promiscuity | + | 0.5961 | 59.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4231 | 42.31% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8490 | 84.90% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4528 | 45.28% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5243 | 52.43% |
| skin sensitisation | - | 0.7344 | 73.44% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7099 | 70.99% |
| Acute Oral Toxicity (c) | II | 0.3698 | 36.98% |
| Estrogen receptor binding | + | 0.9002 | 90.02% |
| Androgen receptor binding | + | 0.7108 | 71.08% |
| Thyroid receptor binding | + | 0.8187 | 81.87% |
| Glucocorticoid receptor binding | + | 0.8193 | 81.93% |
| Aromatase binding | + | 0.6592 | 65.92% |
| PPAR gamma | + | 0.8819 | 88.19% |
| Honey bee toxicity | - | 0.8017 | 80.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 99.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.93% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.53% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.61% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.62% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.34% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.54% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.05% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.96% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.81% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.17% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.07% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.11% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.78% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.02% | 94.00% |
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 | 85282002 |
| LOTUS | LTS0180658 |
| wikiData | Q104201882 |