1,3,8-Trimethoxynaphtho[9-c]furan
| Internal ID | 2c1ddef7-524c-49bc-989e-6e02688571af |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6,8,9-trimethoxy-1,3-dihydrobenzo[f][2]benzofuran |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)C=C3COCC3=C2OC)OC |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)C=C3COCC3=C2OC)OC |
| InChI | InChI=1S/C15H16O4/c1-16-11-5-9-4-10-7-19-8-12(10)15(18-3)14(9)13(6-11)17-2/h4-6H,7-8H2,1-3H3 |
| InChI Key | ZREKNVJBKKEZEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,3,8-Trimethoxynaphtho[9-c]furan](https://plantaedb.com/storage/docs/compounds/2023/11/138-trimethoxynaphtho9-cfuran.jpg "2D Structure of 1,3,8-Trimethoxynaphtho[9-c]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8261 | 82.61% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5141 | 51.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9533 | 95.33% |
| OATP1B3 inhibitior | + | 0.9728 | 97.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5776 | 57.76% |
| P-glycoprotein inhibitior | - | 0.9178 | 91.78% |
| P-glycoprotein substrate | - | 0.8694 | 86.94% |
| CYP3A4 substrate | - | 0.5382 | 53.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4755 | 47.55% |
| CYP3A4 inhibition | + | 0.5662 | 56.62% |
| CYP2C9 inhibition | + | 0.6794 | 67.94% |
| CYP2C19 inhibition | + | 0.7792 | 77.92% |
| CYP2D6 inhibition | - | 0.7254 | 72.54% |
| CYP1A2 inhibition | + | 0.8808 | 88.08% |
| CYP2C8 inhibition | - | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | + | 0.8690 | 86.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8908 | 89.08% |
| Carcinogenicity (trinary) | Non-required | 0.4733 | 47.33% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.7428 | 74.28% |
| Skin irritation | - | 0.8578 | 85.78% |
| Skin corrosion | - | 0.9799 | 97.99% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4560 | 45.60% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7503 | 75.03% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6255 | 62.55% |
| Acute Oral Toxicity (c) | III | 0.5555 | 55.55% |
| Estrogen receptor binding | + | 0.6933 | 69.33% |
| Androgen receptor binding | + | 0.5863 | 58.63% |
| Thyroid receptor binding | + | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.7043 | 70.43% |
| Aromatase binding | + | 0.5563 | 55.63% |
| PPAR gamma | - | 0.5339 | 53.39% |
| Honey bee toxicity | - | 0.8835 | 88.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9416 | 94.16% |
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 | 95.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.65% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.85% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 88.15% | 95.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.90% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.84% | 92.94% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.45% | 92.68% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.54% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.52% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.52% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.23% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.21% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
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 | 146683125 |
| LOTUS | LTS0013441 |
| wikiData | Q105381917 |