[1-(3,6-Diphenylhexa-1,5-dienoxy)-6-phenylhexa-1,5-dien-3-yl]benzene
| Internal ID | 214abfe3-81d5-4f1e-b10b-892e0aca7119 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | [1-(3,6-diphenylhexa-1,5-dienoxy)-6-phenylhexa-1,5-dien-3-yl]benzene |
| SMILES (Canonical) | C1=CC=C(C=C1)C=CCC(C=COC=CC(CC=CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 |
| SMILES (Isomeric) | C1=CC=C(C=C1)C=CCC(C=COC=CC(CC=CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4 |
| InChI | InChI=1S/C36H34O/c1-5-15-31(16-6-1)19-13-25-35(33-21-9-3-10-22-33)27-29-37-30-28-36(34-23-11-4-12-24-34)26-14-20-32-17-7-2-8-18-32/h1-24,27-30,35-36H,25-26H2 |
| InChI Key | HRSTZSSAHHJOTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H34O |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 9.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [1-(3,6-Diphenylhexa-1,5-dienoxy)-6-phenylhexa-1,5-dien-3-yl]benzene](https://plantaedb.com/storage/docs/compounds/2023/11/1-36-diphenylhexa-15-dienoxy-6-phenylhexa-15-dien-3-ylbenzene.jpg "2D Structure of [1-(3,6-Diphenylhexa-1,5-dienoxy)-6-phenylhexa-1,5-dien-3-yl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6188 | 61.88% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4711 | 47.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | + | 0.8192 | 81.92% |
| P-glycoprotein substrate | - | 0.9320 | 93.20% |
| CYP3A4 substrate | - | 0.6592 | 65.92% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.6706 | 67.06% |
| CYP3A4 inhibition | - | 0.9326 | 93.26% |
| CYP2C9 inhibition | - | 0.5580 | 55.80% |
| CYP2C19 inhibition | + | 0.8344 | 83.44% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | + | 0.8850 | 88.50% |
| CYP2C8 inhibition | - | 0.7836 | 78.36% |
| CYP inhibitory promiscuity | + | 0.9128 | 91.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6061 | 60.61% |
| Carcinogenicity (trinary) | Non-required | 0.4578 | 45.78% |
| Eye corrosion | - | 0.5848 | 58.48% |
| Eye irritation | - | 0.6072 | 60.72% |
| Skin irritation | - | 0.5319 | 53.19% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9160 | 91.60% |
| Micronuclear | - | 0.8332 | 83.32% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | + | 0.9532 | 95.32% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8047 | 80.47% |
| Acute Oral Toxicity (c) | III | 0.7620 | 76.20% |
| Estrogen receptor binding | + | 0.8147 | 81.47% |
| Androgen receptor binding | + | 0.5376 | 53.76% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5459 | 54.59% |
| Aromatase binding | + | 0.5779 | 57.79% |
| PPAR gamma | + | 0.7363 | 73.63% |
| Honey bee toxicity | - | 0.6358 | 63.58% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.29% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.87% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.87% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.93% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.90% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.46% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.57% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.11% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.29% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.73% | 89.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.76% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192256 |
| LOTUS | LTS0268596 |
| wikiData | Q105032825 |