Fendleryl D
| Internal ID | 150dcdf4-91a2-4264-8026-df347376f463 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2,4,5-trimethoxy-3,6-bis(4-methoxyphenyl)phenol |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=C(C(=C2OC)OC)C3=CC=C(C=C3)OC)OC)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C(=C(C(=C2OC)OC)C3=CC=C(C=C3)OC)OC)O |
| InChI | InChI=1S/C23H24O6/c1-25-16-10-6-14(7-11-16)18-20(24)21(27-3)19(23(29-5)22(18)28-4)15-8-12-17(26-2)13-9-15/h6-13,24H,1-5H3 |
| InChI Key | BYGYNJXHVHQLMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O6 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7799 | 77.99% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8847 | 88.47% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | + | 0.7731 | 77.31% |
| P-glycoprotein substrate | - | 0.9802 | 98.02% |
| CYP3A4 substrate | - | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.7715 | 77.15% |
| CYP2C9 inhibition | - | 0.9415 | 94.15% |
| CYP2C19 inhibition | + | 0.5994 | 59.94% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | + | 0.5492 | 54.92% |
| CYP2C8 inhibition | + | 0.5192 | 51.92% |
| CYP inhibitory promiscuity | + | 0.6534 | 65.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7450 | 74.50% |
| Carcinogenicity (trinary) | Non-required | 0.5469 | 54.69% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | + | 0.7781 | 77.81% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6619 | 66.19% |
| Micronuclear | - | 0.5167 | 51.67% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9092 | 90.92% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7333 | 73.33% |
| Acute Oral Toxicity (c) | III | 0.6352 | 63.52% |
| Estrogen receptor binding | + | 0.8692 | 86.92% |
| Androgen receptor binding | + | 0.8074 | 80.74% |
| Thyroid receptor binding | + | 0.7993 | 79.93% |
| Glucocorticoid receptor binding | + | 0.8016 | 80.16% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.7455 | 74.55% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.11% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.12% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.64% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.23% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.68% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.62% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.21% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.74% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.16% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85712958 |
| LOTUS | LTS0167401 |
| wikiData | Q103817128 |