1,1'-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene)
| Internal ID | f137595a-92f6-479a-ba0b-1d70ae24c3d8 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1,2,3-trimethoxy-5-[(1E,3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dienyl]benzene |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)/C=C/C=C/C2=CC(=C(C(=C2)OC)OC)OC |
| InChI | InChI=1S/C22H26O6/c1-23-17-11-15(12-18(24-2)21(17)27-5)9-7-8-10-16-13-19(25-3)22(28-6)20(14-16)26-4/h7-14H,1-6H3/b9-7+,10-8+ |
| InChI Key | KGNOEHBPKUADMW-FIFLTTCUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 1,1'-(1,3-Butadiene-1,4-diyl)bis(3,4,5-trimethoxybenzene) |
| JS 3 |
| SCHEMBL2622571 |
| 1,2,3-trimethoxy-5-[(1E,3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dienyl]benzene |
| Benzene, 1,1'-(1,3-butadiene-1,4-diyl)bis(3,4,5-trimethoxy-, (E,E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8390 | 83.90% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7145 | 71.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9480 | 94.80% |
| OATP1B3 inhibitior | + | 0.9837 | 98.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8805 | 88.05% |
| P-glycoprotein inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein substrate | - | 0.9772 | 97.72% |
| CYP3A4 substrate | - | 0.6707 | 67.07% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | + | 0.3530 | 35.30% |
| CYP3A4 inhibition | + | 0.6347 | 63.47% |
| CYP2C9 inhibition | - | 0.9532 | 95.32% |
| CYP2C19 inhibition | + | 0.5410 | 54.10% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | + | 0.8813 | 88.13% |
| CYP2C8 inhibition | - | 0.6527 | 65.27% |
| CYP inhibitory promiscuity | + | 0.8763 | 87.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7621 | 76.21% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9586 | 95.86% |
| Eye irritation | - | 0.6782 | 67.82% |
| Skin irritation | - | 0.8376 | 83.76% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8610 | 86.10% |
| Micronuclear | - | 0.5667 | 56.67% |
| Hepatotoxicity | + | 0.6108 | 61.08% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4552 | 45.52% |
| Acute Oral Toxicity (c) | III | 0.5925 | 59.25% |
| Estrogen receptor binding | + | 0.8754 | 87.54% |
| Androgen receptor binding | + | 0.6187 | 61.87% |
| Thyroid receptor binding | + | 0.7878 | 78.78% |
| Glucocorticoid receptor binding | + | 0.6752 | 67.52% |
| Aromatase binding | + | 0.5864 | 58.64% |
| PPAR gamma | + | 0.6091 | 60.91% |
| Honey bee toxicity | - | 0.8093 | 80.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.56% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.07% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.95% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.00% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.93% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439147 |
| LOTUS | LTS0068626 |
| wikiData | Q105140867 |