Naphtho(2,3-b)furan, 9-methoxy-3,4,5-trimethyl-
| Internal ID | 929e6b5f-509f-4dce-a854-42df31a89e20 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 9-methoxy-3,4,5-trimethylbenzo[f][1]benzofuran |
| SMILES (Canonical) | CC1=C2C(=C3C(=COC3=C(C2=CC=C1)OC)C)C |
| SMILES (Isomeric) | CC1=C2C(=C3C(=COC3=C(C2=CC=C1)OC)C)C |
| InChI | InChI=1S/C16H16O2/c1-9-6-5-7-12-13(9)11(3)14-10(2)8-18-16(14)15(12)17-4/h5-8H,1-4H3 |
| InChI Key | CPUMSSKXMLYDJO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O2 |
| Molecular Weight | 240.30 g/mol |
| Exact Mass | 240.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 22.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Naphtho(2,3-b)furan, 9-methoxy-3,4,5-trimethyl- |
| 51460-82-3 |
| CHEMBL4639698 |
| DTXSID90199437 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6101 | 61.01% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5605 | 56.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9368 | 93.68% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6236 | 62.36% |
| P-glycoprotein inhibitior | - | 0.8674 | 86.74% |
| P-glycoprotein substrate | - | 0.8800 | 88.00% |
| CYP3A4 substrate | + | 0.5136 | 51.36% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | + | 0.3746 | 37.46% |
| CYP3A4 inhibition | - | 0.7244 | 72.44% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | + | 0.7597 | 75.97% |
| CYP2D6 inhibition | - | 0.6851 | 68.51% |
| CYP1A2 inhibition | + | 0.9563 | 95.63% |
| CYP2C8 inhibition | + | 0.5779 | 57.79% |
| CYP inhibitory promiscuity | + | 0.7894 | 78.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8618 | 86.18% |
| Carcinogenicity (trinary) | Warning | 0.5466 | 54.66% |
| Eye corrosion | - | 0.9563 | 95.63% |
| Eye irritation | + | 0.5992 | 59.92% |
| Skin irritation | - | 0.7296 | 72.96% |
| Skin corrosion | - | 0.9882 | 98.82% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4459 | 44.59% |
| Micronuclear | + | 0.5574 | 55.74% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.5927 | 59.27% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8102 | 81.02% |
| Acute Oral Toxicity (c) | III | 0.6651 | 66.51% |
| Estrogen receptor binding | + | 0.6730 | 67.30% |
| Androgen receptor binding | - | 0.4922 | 49.22% |
| Thyroid receptor binding | + | 0.5293 | 52.93% |
| Glucocorticoid receptor binding | + | 0.5398 | 53.98% |
| Aromatase binding | + | 0.6319 | 63.19% |
| PPAR gamma | - | 0.5218 | 52.18% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7841 | 78.41% |
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 | 92.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.66% | 94.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.00% | 92.98% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.16% | 93.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.77% | 93.31% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.71% | 94.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.30% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.49% | 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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| PubChem | 3084982 |
| LOTUS | LTS0027374 |
| wikiData | Q83072360 |