3,4-Dimethyl-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-5-methoxy-tetrahydrofuran
| Internal ID | bfcf739c-6888-4002-8af9-b25f92d69180 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,6-dimethoxy-4-(5-methoxy-3,4-dimethyloxolan-2-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O5/c1-8-9(2)15(19-5)20-14(8)10-6-11(17-3)13(16)12(7-10)18-4/h6-9,14-16H,1-5H3 |
| InChI Key | TUWUTXXFNYPXGV-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | + | 0.8380 | 83.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7859 | 78.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8334 | 83.34% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8288 | 82.88% |
| P-glycoprotein inhibitior | - | 0.7992 | 79.92% |
| P-glycoprotein substrate | - | 0.8450 | 84.50% |
| CYP3A4 substrate | - | 0.5170 | 51.70% |
| CYP2C9 substrate | - | 0.7629 | 76.29% |
| CYP2D6 substrate | - | 0.7422 | 74.22% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.5720 | 57.20% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.5982 | 59.82% |
| CYP2C8 inhibition | - | 0.6634 | 66.34% |
| CYP inhibitory promiscuity | + | 0.6897 | 68.97% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8508 | 85.08% |
| Carcinogenicity (trinary) | Non-required | 0.3936 | 39.36% |
| Eye corrosion | - | 0.9278 | 92.78% |
| Eye irritation | - | 0.6949 | 69.49% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3757 | 37.57% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7163 | 71.63% |
| Acute Oral Toxicity (c) | II | 0.4646 | 46.46% |
| Estrogen receptor binding | + | 0.6270 | 62.70% |
| Androgen receptor binding | - | 0.5817 | 58.17% |
| Thyroid receptor binding | + | 0.7175 | 71.75% |
| Glucocorticoid receptor binding | + | 0.5499 | 54.99% |
| Aromatase binding | + | 0.6250 | 62.50% |
| PPAR gamma | + | 0.7211 | 72.11% |
| Honey bee toxicity | - | 0.9418 | 94.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8376 | 83.76% |
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 | 98.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.41% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.08% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.92% | 98.95% |
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 | 25208701 |
| LOTUS | LTS0262628 |
| wikiData | Q104197848 |