(2R,3R,5S,6S)-2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane
| Internal ID | aff15dad-b69f-440e-ad4e-57e73d2193f1 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (2R,3R,5S,6S)-2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane |
| SMILES (Canonical) | CC1C(OC(C(O1)C2=CC=C(C=C2)OC)C)C3=CC=C(C=C3)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](O[C@H]([C@@H](O1)C2=CC=C(C=C2)OC)C)C3=CC=C(C=C3)OC |
| InChI | InChI=1S/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3/t13-,14+,19+,20- |
| InChI Key | TWEGIGPRPZZEHS-GOFCXKROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | + | 0.7001 | 70.01% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8091 | 80.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6592 | 65.92% |
| P-glycoprotein inhibitior | + | 0.6482 | 64.82% |
| P-glycoprotein substrate | - | 0.9819 | 98.19% |
| CYP3A4 substrate | - | 0.6157 | 61.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3615 | 36.15% |
| CYP3A4 inhibition | + | 0.5705 | 57.05% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | + | 0.7820 | 78.20% |
| CYP2D6 inhibition | - | 0.8648 | 86.48% |
| CYP1A2 inhibition | - | 0.5527 | 55.27% |
| CYP2C8 inhibition | - | 0.9056 | 90.56% |
| CYP inhibitory promiscuity | + | 0.8300 | 83.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8907 | 89.07% |
| Carcinogenicity (trinary) | Non-required | 0.4036 | 40.36% |
| Eye corrosion | - | 0.9715 | 97.15% |
| Eye irritation | - | 0.4830 | 48.30% |
| Skin irritation | - | 0.8026 | 80.26% |
| Skin corrosion | - | 0.9859 | 98.59% |
| Ames mutagenesis | + | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7731 | 77.31% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.7662 | 76.62% |
| skin sensitisation | - | 0.9353 | 93.53% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5115 | 51.15% |
| Acute Oral Toxicity (c) | III | 0.7532 | 75.32% |
| Estrogen receptor binding | + | 0.8330 | 83.30% |
| Androgen receptor binding | + | 0.7684 | 76.84% |
| Thyroid receptor binding | - | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | + | 0.5558 | 55.58% |
| Aromatase binding | + | 0.7157 | 71.57% |
| PPAR gamma | + | 0.6144 | 61.44% |
| Honey bee toxicity | - | 0.9540 | 95.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8108 | 81.08% |
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 | 92.33% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.85% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.24% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.86% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.60% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.01% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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