(Z)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
| Internal ID | 9cfe738c-1223-4cd2-bd9e-e2c915a27be7 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids |
| IUPAC Name | (Z)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one |
| SMILES (Canonical) | C1=CC(=CC=C1CCC(=CC(=O)CCC2=CC=C(C=C2)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CC/C(=C/C(=O)CCC2=CC=C(C=C2)O)/O)O |
| InChI | InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,13,20-22H,5-6,11-12H2/b18-13- |
| InChI Key | KDQJUESCHJHOQL-AQTBWJFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.8306 | 83.06% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8984 | 89.84% |
| OATP2B1 inhibitior | - | 0.5789 | 57.89% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8542 | 85.42% |
| P-glycoprotein inhibitior | - | 0.6466 | 64.66% |
| P-glycoprotein substrate | - | 0.9240 | 92.40% |
| CYP3A4 substrate | - | 0.6363 | 63.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8215 | 82.15% |
| CYP3A4 inhibition | + | 0.5962 | 59.62% |
| CYP2C9 inhibition | - | 0.8025 | 80.25% |
| CYP2C19 inhibition | - | 0.5562 | 55.62% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.6509 | 65.09% |
| CYP2C8 inhibition | + | 0.6528 | 65.28% |
| CYP inhibitory promiscuity | - | 0.5943 | 59.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7939 | 79.39% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.8324 | 83.24% |
| Skin irritation | - | 0.7206 | 72.06% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6229 | 62.29% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6395 | 63.95% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6819 | 68.19% |
| Acute Oral Toxicity (c) | III | 0.6752 | 67.52% |
| Estrogen receptor binding | + | 0.8659 | 86.59% |
| Androgen receptor binding | + | 0.8367 | 83.67% |
| Thyroid receptor binding | + | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | + | 0.7663 | 76.63% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.7700 | 77.00% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.74% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.36% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
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