(Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-4-en-3-one
| Internal ID | 9d60fdf2-cb6a-42d3-b76f-4e1dda2d982f |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids |
| IUPAC Name | (Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-4-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-13,21,23-24H,4-5,9-10H2,1H3/b18-13- |
| InChI Key | DIMQRZQECALYQI-AQTBWJFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.7630 | 76.30% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8909 | 89.09% |
| OATP2B1 inhibitior | - | 0.5734 | 57.34% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9204 | 92.04% |
| P-glycoprotein inhibitior | - | 0.5764 | 57.64% |
| P-glycoprotein substrate | - | 0.7705 | 77.05% |
| CYP3A4 substrate | + | 0.5264 | 52.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7984 | 79.84% |
| CYP3A4 inhibition | - | 0.8092 | 80.92% |
| CYP2C9 inhibition | - | 0.6284 | 62.84% |
| CYP2C19 inhibition | + | 0.5777 | 57.77% |
| CYP2D6 inhibition | - | 0.8118 | 81.18% |
| CYP1A2 inhibition | + | 0.8381 | 83.81% |
| CYP2C8 inhibition | + | 0.9515 | 95.15% |
| CYP inhibitory promiscuity | - | 0.5494 | 54.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8071 | 80.71% |
| Carcinogenicity (trinary) | Non-required | 0.6874 | 68.74% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | + | 0.6938 | 69.38% |
| Skin irritation | - | 0.7258 | 72.58% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4406 | 44.06% |
| Micronuclear | - | 0.6241 | 62.41% |
| Hepatotoxicity | - | 0.7214 | 72.14% |
| skin sensitisation | - | 0.7765 | 77.65% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7221 | 72.21% |
| Acute Oral Toxicity (c) | III | 0.5520 | 55.20% |
| Estrogen receptor binding | + | 0.9130 | 91.30% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | + | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.9014 | 90.14% |
| Aromatase binding | + | 0.6295 | 62.95% |
| PPAR gamma | + | 0.7125 | 71.25% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9618 | 96.18% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.66% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.87% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.21% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.02% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 86.26% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.40% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.33% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.25% | 91.71% |
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