4-Methoxy-2,5-diphenylbenzene-1,3-diol
| Internal ID | 1ed8c427-5d2d-42e8-b767-d9bd82cf95f1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 4-methoxy-2,5-diphenylbenzene-1,3-diol |
| SMILES (Canonical) | COC1=C(C(=C(C=C1C2=CC=CC=C2)O)C3=CC=CC=C3)O |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1C2=CC=CC=C2)O)C3=CC=CC=C3)O |
| InChI | InChI=1S/C19H16O3/c1-22-19-15(13-8-4-2-5-9-13)12-16(20)17(18(19)21)14-10-6-3-7-11-14/h2-12,20-21H,1H3 |
| InChI Key | VCHUTBOIXGCCEJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O3 |
| Molecular Weight | 292.30 g/mol |
| Exact Mass | 292.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.7616 | 76.16% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8099 | 80.99% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7836 | 78.36% |
| P-glycoprotein inhibitior | - | 0.6450 | 64.50% |
| P-glycoprotein substrate | - | 0.9670 | 96.70% |
| CYP3A4 substrate | - | 0.6097 | 60.97% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | + | 0.7265 | 72.65% |
| CYP2C19 inhibition | + | 0.8020 | 80.20% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | + | 0.7211 | 72.11% |
| CYP2C8 inhibition | + | 0.6627 | 66.27% |
| CYP inhibitory promiscuity | + | 0.8403 | 84.03% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.5447 | 54.47% |
| Eye corrosion | - | 0.9501 | 95.01% |
| Eye irritation | + | 0.9441 | 94.41% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | + | 0.5408 | 54.08% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3823 | 38.23% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6681 | 66.81% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6178 | 61.78% |
| Acute Oral Toxicity (c) | III | 0.6257 | 62.57% |
| Estrogen receptor binding | + | 0.9581 | 95.81% |
| Androgen receptor binding | + | 0.7462 | 74.62% |
| Thyroid receptor binding | + | 0.8178 | 81.78% |
| Glucocorticoid receptor binding | + | 0.7042 | 70.42% |
| Aromatase binding | + | 0.8270 | 82.70% |
| PPAR gamma | + | 0.7063 | 70.63% |
| Honey bee toxicity | - | 0.9647 | 96.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9177 | 91.77% |
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 | 98.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.34% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.37% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.68% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.65% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.05% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.63% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.28% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.85% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.83% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53244203 |
| LOTUS | LTS0274784 |
| wikiData | Q104199219 |