4-Methoxy-6-(1-phenylprop-2-enyl)benzene-1,3-diol
| Internal ID | 13f20d4b-6b70-40dd-b98b-d92a3caf07b2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 4-methoxy-6-(1-phenylprop-2-enyl)benzene-1,3-diol |
| SMILES (Canonical) | COC1=C(C=C(C(=C1)C(C=C)C2=CC=CC=C2)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C(=C1)C(C=C)C2=CC=CC=C2)O)O |
| InChI | InChI=1S/C16H16O3/c1-3-12(11-7-5-4-6-8-11)13-9-16(19-2)15(18)10-14(13)17/h3-10,12,17-18H,1H2,2H3 |
| InChI Key | XLZNSOSXCFYUDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O3 |
| Molecular Weight | 256.30 g/mol |
| Exact Mass | 256.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.6093 | 60.93% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6111 | 61.11% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9747 | 97.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.5115 | 51.15% |
| P-glycoprotein inhibitior | - | 0.7850 | 78.50% |
| P-glycoprotein substrate | - | 0.9140 | 91.40% |
| CYP3A4 substrate | - | 0.5687 | 56.87% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | + | 0.3888 | 38.88% |
| CYP3A4 inhibition | + | 0.5180 | 51.80% |
| CYP2C9 inhibition | + | 0.7361 | 73.61% |
| CYP2C19 inhibition | + | 0.7546 | 75.46% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | + | 0.8695 | 86.95% |
| CYP2C8 inhibition | - | 0.7898 | 78.98% |
| CYP inhibitory promiscuity | + | 0.8598 | 85.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8094 | 80.94% |
| Carcinogenicity (trinary) | Non-required | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9284 | 92.84% |
| Eye irritation | + | 0.8433 | 84.33% |
| Skin irritation | - | 0.5384 | 53.84% |
| Skin corrosion | + | 0.6427 | 64.27% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5051 | 50.51% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6012 | 60.12% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7545 | 75.45% |
| Acute Oral Toxicity (c) | III | 0.6543 | 65.43% |
| Estrogen receptor binding | + | 0.8765 | 87.65% |
| Androgen receptor binding | - | 0.7108 | 71.08% |
| Thyroid receptor binding | + | 0.7976 | 79.76% |
| Glucocorticoid receptor binding | + | 0.7774 | 77.74% |
| Aromatase binding | + | 0.7081 | 70.81% |
| PPAR gamma | + | 0.7544 | 75.44% |
| Honey bee toxicity | - | 0.6973 | 69.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 97.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.96% | 90.20% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.08% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.49% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.20% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.64% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.02% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.04% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.17% | 95.50% |
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| PubChem | 163038921 |
| LOTUS | LTS0063167 |
| wikiData | Q105330582 |