Eurobenzophenone B
| Internal ID | 545c9c3a-2ee8-43d7-8a3a-2d152bf28e91 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | [(2R)-2,3-dihydroxypropyl] 3-(2,4-dihydroxy-6-methoxycarbonylbenzoyl)-2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O11/c1-8-3-12(24)16(17(26)14(8)20(29)31-7-10(23)6-21)18(27)15-11(19(28)30-2)4-9(22)5-13(15)25/h3-5,10,21-26H,6-7H2,1-2H3/t10-/m1/s1 |
| InChI Key | WZYZAQUJHLHSOR-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O11 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| [(2R)-2,3-dihydroxypropyl] 3-(2,4-dihydroxy-6-methoxycarbonylbenzoyl)-2,4-dihydroxy-6-methylbenzoate |
| ((2R)-2,3-dihydroxypropyl) 3-(2,4-dihydroxy-6-methoxycarbonylbenzoyl)-2,4-dihydroxy-6-methylbenzoate |
| (2R)-2,3-Dihydroxypropyl 3-(2,4-dihydroxy-6-(methoxycarbonyl)benzoyl)-2,4-dihydroxy-6-methylbenzoic acid |
| (2R)-2,3-Dihydroxypropyl 3-[2,4-dihydroxy-6-(methoxycarbonyl)benzoyl]-2,4-dihydroxy-6-methylbenzoic acid |
| RefChem:139521 |
| CHEBI:218190 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8165 | 81.65% |
| Caco-2 | - | 0.7030 | 70.30% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6792 | 67.92% |
| OATP2B1 inhibitior | - | 0.7077 | 70.77% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6320 | 63.20% |
| P-glycoprotein inhibitior | - | 0.6418 | 64.18% |
| P-glycoprotein substrate | - | 0.6314 | 63.14% |
| CYP3A4 substrate | + | 0.5746 | 57.46% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8871 | 88.71% |
| CYP2C9 inhibition | - | 0.8636 | 86.36% |
| CYP2C19 inhibition | - | 0.9321 | 93.21% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.5834 | 58.34% |
| CYP2C8 inhibition | + | 0.5349 | 53.49% |
| CYP inhibitory promiscuity | - | 0.9515 | 95.15% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8532 | 85.32% |
| Carcinogenicity (trinary) | Non-required | 0.7769 | 77.69% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.7894 | 78.94% |
| Skin irritation | - | 0.8595 | 85.95% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5457 | 54.57% |
| Micronuclear | + | 0.5207 | 52.07% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8059 | 80.59% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8423 | 84.23% |
| Acute Oral Toxicity (c) | III | 0.8089 | 80.89% |
| Estrogen receptor binding | + | 0.8888 | 88.88% |
| Androgen receptor binding | + | 0.5337 | 53.37% |
| Thyroid receptor binding | - | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | + | 0.7166 | 71.66% |
| Aromatase binding | + | 0.5376 | 53.76% |
| PPAR gamma | + | 0.5388 | 53.88% |
| Honey bee toxicity | - | 0.9005 | 90.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8868 | 88.68% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.68% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.31% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.33% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.84% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.07% | 94.42% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.88% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.58% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.57% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.41% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684416 |
| LOTUS | LTS0092081 |
| wikiData | Q105323671 |