Wentiphenone A
| Internal ID | 18b731de-e5de-49f5-9eff-47c1e86f995b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 4-O-[(2S)-2,3-dihydroxypropyl] 1-O-methyl 3-methoxy-5-methyl-2-(2,4,6-trihydroxybenzoyl)benzene-1,4-dicarboxylate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C(=O)OCC(CO)O)OC)C(=O)C2=C(C=C(C=C2O)O)O)C(=O)OC |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C(=O)OC[C@H](CO)O)OC)C(=O)C2=C(C=C(C=C2O)O)O)C(=O)OC |
| InChI | InChI=1S/C21H22O11/c1-9-4-12(20(28)31-3)16(18(27)17-13(25)5-10(23)6-14(17)26)19(30-2)15(9)21(29)32-8-11(24)7-22/h4-6,11,22-26H,7-8H2,1-3H3/t11-/m0/s1 |
| InChI Key | BDEZNTZSCJCFAT-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O11 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8241 | 82.41% |
| Caco-2 | - | 0.6781 | 67.81% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6665 | 66.65% |
| OATP2B1 inhibitior | - | 0.7210 | 72.10% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.8607 | 86.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8478 | 84.78% |
| P-glycoprotein inhibitior | - | 0.5430 | 54.30% |
| P-glycoprotein substrate | - | 0.6612 | 66.12% |
| CYP3A4 substrate | + | 0.5661 | 56.61% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.8654 | 86.54% |
| CYP2C9 inhibition | - | 0.8869 | 88.69% |
| CYP2C19 inhibition | - | 0.9355 | 93.55% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.6367 | 63.67% |
| CYP2C8 inhibition | + | 0.5359 | 53.59% |
| CYP inhibitory promiscuity | - | 0.9560 | 95.60% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8532 | 85.32% |
| Carcinogenicity (trinary) | Non-required | 0.7572 | 75.72% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8451 | 84.51% |
| Skin irritation | - | 0.8766 | 87.66% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5507 | 55.07% |
| Micronuclear | + | 0.5007 | 50.07% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8201 | 82.01% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8581 | 85.81% |
| Acute Oral Toxicity (c) | III | 0.7793 | 77.93% |
| Estrogen receptor binding | + | 0.8277 | 82.77% |
| Androgen receptor binding | + | 0.5207 | 52.07% |
| Thyroid receptor binding | - | 0.5670 | 56.70% |
| Glucocorticoid receptor binding | + | 0.7153 | 71.53% |
| Aromatase binding | - | 0.5670 | 56.70% |
| PPAR gamma | + | 0.5477 | 54.77% |
| Honey bee toxicity | - | 0.9056 | 90.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8890 | 88.90% |
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 | 96.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.02% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.45% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.24% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.18% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.57% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.65% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.24% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.52% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.17% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.07% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.95% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682318 |
| LOTUS | LTS0209708 |
| wikiData | Q104924006 |