Fendleryl C
| Internal ID | fa9985b9-8905-40a7-b759-9a5ae34659b4 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1-hydroxy-3-(4-hydroxyphenyl)-4-methoxy-6-(4-methoxyphenyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O7/c1-25-14-9-5-12(6-10-14)19-18(23)16(26-2)15(17(22)20(19,24)27-19)11-3-7-13(21)8-4-11/h3-10,21,24H,1-2H3 |
| InChI Key | ZPMGXRIYTXFROK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 1-hydroxy-3-(4-hydroxyphenyl)-4-methoxy-6-(4-methoxyphenyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione |
| 1-hydroxy-3-(4-hydroxyphenyl)-4-methoxy-6-(4-methoxyphenyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione |
| RefChem:140144 |
| CHEBI:214789 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9699 | 96.99% |
| Caco-2 | - | 0.5725 | 57.25% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7293 | 72.93% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7924 | 79.24% |
| P-glycoprotein inhibitior | - | 0.4299 | 42.99% |
| P-glycoprotein substrate | - | 0.8954 | 89.54% |
| CYP3A4 substrate | + | 0.5762 | 57.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.7872 | 78.72% |
| CYP2C9 inhibition | - | 0.7900 | 79.00% |
| CYP2C19 inhibition | - | 0.5768 | 57.68% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.9382 | 93.82% |
| CYP2C8 inhibition | + | 0.6868 | 68.68% |
| CYP inhibitory promiscuity | - | 0.6650 | 66.50% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8486 | 84.86% |
| Carcinogenicity (trinary) | Danger | 0.5221 | 52.21% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.5706 | 57.06% |
| Skin irritation | - | 0.7412 | 74.12% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6193 | 61.93% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5032 | 50.32% |
| skin sensitisation | - | 0.7774 | 77.74% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7065 | 70.65% |
| Acute Oral Toxicity (c) | III | 0.4804 | 48.04% |
| Estrogen receptor binding | + | 0.8777 | 87.77% |
| Androgen receptor binding | + | 0.8569 | 85.69% |
| Thyroid receptor binding | + | 0.7058 | 70.58% |
| Glucocorticoid receptor binding | + | 0.8019 | 80.19% |
| Aromatase binding | + | 0.7119 | 71.19% |
| PPAR gamma | + | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.9348 | 93.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6811 | 68.11% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 97.32% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.97% | 94.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.78% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.58% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.73% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.56% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.66% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.32% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.05% | 93.99% |
| CHEMBL1944 | P08473 | Neprilysin | 82.38% | 92.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.31% | 93.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.19% | 93.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.09% | 95.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.13% | 96.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.76% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590813 |
| LOTUS | LTS0039460 |
| wikiData | Q104202664 |