4,4'-(3,4-Dimethyl-2,5-dihydrofuran-2alpha,5beta-diyl)bis(2-methoxyphenol)
| Internal ID | 6a76d9ef-278a-4fd0-9d31-08ecac5c85ee |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-[(2R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]-2-methoxyphenol |
| SMILES (Canonical) | CC1=C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C |
| SMILES (Isomeric) | CC1=C([C@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C |
| InChI | InChI=1S/C20H22O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,19-22H,1-4H3/t19-,20-/m0/s1 |
| InChI Key | ACZGXHWMDDHKRQ-PMACEKPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.7710 | 77.10% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7467 | 74.67% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.5982 | 59.82% |
| P-glycoprotein substrate | - | 0.9667 | 96.67% |
| CYP3A4 substrate | - | 0.6065 | 60.65% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.6589 | 65.89% |
| CYP3A4 inhibition | + | 0.6873 | 68.73% |
| CYP2C9 inhibition | + | 0.7774 | 77.74% |
| CYP2C19 inhibition | + | 0.9519 | 95.19% |
| CYP2D6 inhibition | - | 0.8045 | 80.45% |
| CYP1A2 inhibition | + | 0.8142 | 81.42% |
| CYP2C8 inhibition | + | 0.4780 | 47.80% |
| CYP inhibitory promiscuity | + | 0.9857 | 98.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8552 | 85.52% |
| Carcinogenicity (trinary) | Danger | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.5856 | 58.56% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3682 | 36.82% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8052 | 80.52% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7059 | 70.59% |
| Acute Oral Toxicity (c) | III | 0.6083 | 60.83% |
| Estrogen receptor binding | + | 0.8457 | 84.57% |
| Androgen receptor binding | + | 0.7145 | 71.45% |
| Thyroid receptor binding | + | 0.7693 | 76.93% |
| Glucocorticoid receptor binding | + | 0.7222 | 72.22% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.9478 | 94.78% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.56% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.42% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.09% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.00% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 83.21% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.18% | 97.36% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.98% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.23% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.72% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.46% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.90% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
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compound!
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