3-[4-Hydroxy-3-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide
| Internal ID | 17572f16-c1b3-4a80-b7fb-a98ef605291c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > M-terphenyls |
| IUPAC Name | 3-[4-hydroxy-3-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17NO4/c1-25-19-9-5-14(20(21)24)11-17(19)13-4-8-18(23)16(10-13)12-2-6-15(22)7-3-12/h2-11,22-23H,1H3,(H2,21,24) |
| InChI Key | VYJICDOYZDQLGP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H17NO4 |
| Molecular Weight | 335.40 g/mol |
| Exact Mass | 335.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[4-Hydroxy-3-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-hydroxy-3-4-hydroxyphenylphenyl-4-methoxybenzamide.jpg "2D Structure of 3-[4-Hydroxy-3-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5313 | 53.13% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8705 | 87.05% |
| OATP2B1 inhibitior | - | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.9296 | 92.96% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6532 | 65.32% |
| P-glycoprotein inhibitior | - | 0.7036 | 70.36% |
| P-glycoprotein substrate | - | 0.6344 | 63.44% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.5240 | 52.40% |
| CYP2C9 inhibition | - | 0.8083 | 80.83% |
| CYP2C19 inhibition | - | 0.8328 | 83.28% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.6717 | 67.17% |
| CYP2C8 inhibition | + | 0.9187 | 91.87% |
| CYP inhibitory promiscuity | - | 0.7320 | 73.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6683 | 66.83% |
| Carcinogenicity (trinary) | Non-required | 0.4743 | 47.43% |
| Eye corrosion | - | 0.9956 | 99.56% |
| Eye irritation | - | 0.7524 | 75.24% |
| Skin irritation | - | 0.8854 | 88.54% |
| Skin corrosion | - | 0.9767 | 97.67% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6768 | 67.68% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9674 | 96.74% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4841 | 48.41% |
| Acute Oral Toxicity (c) | III | 0.5634 | 56.34% |
| Estrogen receptor binding | + | 0.8411 | 84.11% |
| Androgen receptor binding | + | 0.9306 | 93.06% |
| Thyroid receptor binding | + | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | + | 0.8474 | 84.74% |
| Aromatase binding | + | 0.8256 | 82.56% |
| PPAR gamma | + | 0.8641 | 86.41% |
| Honey bee toxicity | - | 0.9008 | 90.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7449 | 74.49% |
| Fish aquatic toxicity | + | 0.8194 | 81.94% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.16% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.39% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.03% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.98% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.49% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 89.95% | 89.23% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.53% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.44% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.04% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.29% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.43% | 90.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.79% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.17% | 95.78% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 81.81% | 97.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.73% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.51% | 94.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.19% | 88.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71618921 |
| LOTUS | LTS0004485 |
| wikiData | Q75065811 |