4''-Deoxy-5'-desmethyl-terphenyllin
| Internal ID | 88f053a2-06e1-4214-9af5-14d72640ba4a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2-(4-hydroxyphenyl)-4-methoxy-5-phenylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O4/c1-23-19-15(12-5-3-2-4-6-12)11-16(21)17(18(19)22)13-7-9-14(20)10-8-13/h2-11,20-22H,1H3 |
| InChI Key | IHJTZIHPAWAVBT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O4 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 4''-deoxy-5'-desmethyl-terphenyllin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7690 | 76.90% |
| OATP2B1 inhibitior | - | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8715 | 87.15% |
| P-glycoprotein inhibitior | - | 0.7095 | 70.95% |
| P-glycoprotein substrate | - | 0.9452 | 94.52% |
| CYP3A4 substrate | - | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.6910 | 69.10% |
| CYP2C9 inhibition | + | 0.7513 | 75.13% |
| CYP2C19 inhibition | + | 0.7433 | 74.33% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | + | 0.7594 | 75.94% |
| CYP2C8 inhibition | + | 0.8945 | 89.45% |
| CYP inhibitory promiscuity | + | 0.8363 | 83.63% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.5898 | 58.98% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | + | 0.9065 | 90.65% |
| Skin irritation | - | 0.6121 | 61.21% |
| Skin corrosion | - | 0.6307 | 63.07% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7670 | 76.70% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5723 | 57.23% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | + | 0.9052 | 90.52% |
| Androgen receptor binding | + | 0.9026 | 90.26% |
| Thyroid receptor binding | + | 0.7912 | 79.12% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | + | 0.8773 | 87.73% |
| PPAR gamma | + | 0.7946 | 79.46% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9358 | 93.58% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 97.97% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.40% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.40% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.86% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.56% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.74% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.45% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.18% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.48% | 94.23% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.83% | 91.79% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.94% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.89% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.37% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.96% | 93.99% |
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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| PubChem | 57333564 |
| LOTUS | LTS0216289 |
| wikiData | Q75067878 |