(5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-1-en-3-one
| Internal ID | 8fe56d8a-72be-454a-9131-5299d2f3202b |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-1-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,9-11,13,18,20-21H,8,12,14H2/t18-/m1/s1 |
| InChI Key | MMBRTMDGWOPBHK-GOSISDBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H20O3 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5969 | 59.69% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8336 | 83.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4717 | 47.17% |
| P-glycoprotein inhibitior | - | 0.8354 | 83.54% |
| P-glycoprotein substrate | - | 0.6947 | 69.47% |
| CYP3A4 substrate | - | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7777 | 77.77% |
| CYP3A4 inhibition | + | 0.5916 | 59.16% |
| CYP2C9 inhibition | - | 0.7921 | 79.21% |
| CYP2C19 inhibition | + | 0.5949 | 59.49% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | - | 0.5262 | 52.62% |
| CYP2C8 inhibition | + | 0.5335 | 53.35% |
| CYP inhibitory promiscuity | - | 0.5523 | 55.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7739 | 77.39% |
| Carcinogenicity (trinary) | Non-required | 0.5603 | 56.03% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | + | 0.6873 | 68.73% |
| Skin irritation | - | 0.6370 | 63.70% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7294 | 72.94% |
| Micronuclear | - | 0.7682 | 76.82% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.4749 | 47.49% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7184 | 71.84% |
| Acute Oral Toxicity (c) | III | 0.6650 | 66.50% |
| Estrogen receptor binding | + | 0.8322 | 83.22% |
| Androgen receptor binding | + | 0.9035 | 90.35% |
| Thyroid receptor binding | - | 0.6668 | 66.68% |
| Glucocorticoid receptor binding | - | 0.6709 | 67.09% |
| Aromatase binding | + | 0.6578 | 65.78% |
| PPAR gamma | + | 0.7027 | 70.27% |
| Honey bee toxicity | - | 0.7927 | 79.27% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.89% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.40% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.93% | 95.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.99% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.34% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.99% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.05% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.09% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.05% | 100.00% |
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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| There are no matching plants. |
| PubChem | 163053458 |
| LOTUS | LTS0048393 |
| wikiData | Q105167513 |