5-Hydroxy-1,7-diphenyl-4E,6E-dien-3-heptanone
| Internal ID | 34f1ede6-553e-4f86-bb35-7711df936c52 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (4E,6E)-5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,15,20H,12,14H2/b13-11+,18-15+ |
| InChI Key | MJCANANSGRMBIC-COWYBJPUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O2 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 87095-77-0 |
| 1,7-Diphenyl-5-hydroxy-4,6-hepten-3-one |
| 1,7-diphenyl-5-hydroxy-4,6-heptadien-3-one |
| orb1683992 |
| SCHEMBL27867176 |
| HY-N8997 |
| AKOS040760877 |
| CS-0149516 |
| (4E,6E)-5-Hydroxy-1,7-diphenyl-4,6-heptadien-3-one |
| (4E,6E)-5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6118 | 61.18% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.5059 | 50.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5962 | 59.62% |
| P-glycoprotein inhibitior | - | 0.8849 | 88.49% |
| P-glycoprotein substrate | - | 0.9140 | 91.40% |
| CYP3A4 substrate | - | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8344 | 83.44% |
| CYP3A4 inhibition | - | 0.7822 | 78.22% |
| CYP2C9 inhibition | - | 0.7664 | 76.64% |
| CYP2C19 inhibition | + | 0.5208 | 52.08% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | + | 0.6017 | 60.17% |
| CYP2C8 inhibition | + | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | + | 0.6821 | 68.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6639 | 66.39% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9396 | 93.96% |
| Eye irritation | + | 0.9104 | 91.04% |
| Skin irritation | + | 0.5373 | 53.73% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6588 | 65.88% |
| Micronuclear | - | 0.8615 | 86.15% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.6277 | 62.77% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7955 | 79.55% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.8480 | 84.80% |
| Androgen receptor binding | + | 0.8348 | 83.48% |
| Thyroid receptor binding | - | 0.5648 | 56.48% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.8707 | 87.07% |
| PPAR gamma | + | 0.7914 | 79.14% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8510 | 85.10% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.49% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.47% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.83% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.57% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.64% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.63% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.66% | 90.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.13% | 96.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.96% | 94.73% |
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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| PubChem | 45483921 |
| LOTUS | LTS0111203 |
| wikiData | Q105165342 |