(2S)-1-(4,8-dimethoxybenzo[f][1]benzofuran-7-yl)oxy-3-methylbutane-2,3-diol
| Internal ID | 618f7b56-71ef-4354-ae90-baa1ff41a393 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (2S)-1-(4,8-dimethoxybenzo[f][1]benzofuran-7-yl)oxy-3-methylbutane-2,3-diol |
| SMILES (Canonical) | CC(C)(C(COC1=C(C2=CC3=C(C=CO3)C(=C2C=C1)OC)OC)O)O |
| SMILES (Isomeric) | CC(C)([C@H](COC1=C(C2=CC3=C(C=CO3)C(=C2C=C1)OC)OC)O)O |
| InChI | InChI=1S/C19H22O6/c1-19(2,21)16(20)10-25-14-6-5-11-13(18(14)23-4)9-15-12(7-8-24-15)17(11)22-3/h5-9,16,20-21H,10H2,1-4H3/t16-/m0/s1 |
| InChI Key | OIYFAUVFZZOOFG-INIZCTEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 81.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-1-(4,8-dimethoxybenzo[f][1]benzofuran-7-yl)oxy-3-methylbutane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2s-1-48-dimethoxybenzof1benzofuran-7-yloxy-3-methylbutane-23-diol.jpg "2D Structure of (2S)-1-(4,8-dimethoxybenzo[f][1]benzofuran-7-yl)oxy-3-methylbutane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.7238 | 72.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7302 | 73.02% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9248 | 92.48% |
| P-glycoprotein inhibitior | - | 0.8460 | 84.60% |
| P-glycoprotein substrate | - | 0.5204 | 52.04% |
| CYP3A4 substrate | + | 0.5269 | 52.69% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.6767 | 67.67% |
| CYP3A4 inhibition | - | 0.9052 | 90.52% |
| CYP2C9 inhibition | - | 0.7781 | 77.81% |
| CYP2C19 inhibition | - | 0.6819 | 68.19% |
| CYP2D6 inhibition | - | 0.8761 | 87.61% |
| CYP1A2 inhibition | + | 0.7382 | 73.82% |
| CYP2C8 inhibition | + | 0.5535 | 55.35% |
| CYP inhibitory promiscuity | - | 0.7025 | 70.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5420 | 54.20% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | - | 0.8046 | 80.46% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8451 | 84.51% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | - | 0.7894 | 78.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9427 | 94.27% |
| Acute Oral Toxicity (c) | III | 0.6310 | 63.10% |
| Estrogen receptor binding | + | 0.8747 | 87.47% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.8035 | 80.35% |
| Glucocorticoid receptor binding | + | 0.8940 | 89.40% |
| Aromatase binding | + | 0.8271 | 82.71% |
| PPAR gamma | + | 0.8561 | 85.61% |
| Honey bee toxicity | - | 0.8516 | 85.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9247 | 92.47% |
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 | 96.35% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.92% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.98% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.51% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.32% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.51% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 88.37% | 94.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.51% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.06% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.95% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.50% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.34% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162867020 |
| LOTUS | LTS0260496 |
| wikiData | Q105192914 |