vialinin B
| Internal ID | d533cf1b-3d90-4337-9edd-0cb19bf87f34 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [4,7,8-trihydroxy-3-(4-hydroxyphenyl)-1-(2-phenylacetyl)oxydibenzofuran-2-yl] 2-phenylacetate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)OC2=C(C3=C(C(=C2C4=CC=C(C=C4)O)O)OC5=CC(=C(C=C53)O)O)OC(=O)CC6=CC=CC=C6 |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)OC2=C(C3=C(C(=C2C4=CC=C(C=C4)O)O)OC5=CC(=C(C=C53)O)O)OC(=O)CC6=CC=CC=C6 |
| InChI | InChI=1S/C34H24O9/c35-22-13-11-21(12-14-22)29-31(40)32-30(23-17-24(36)25(37)18-26(23)41-32)34(43-28(39)16-20-9-5-2-6-10-20)33(29)42-27(38)15-19-7-3-1-4-8-19/h1-14,17-18,35-37,40H,15-16H2 |
| InChI Key | FMUSGJFTMXBKQN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H24O9 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.37 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| CHEMBL216481 |
| [4,7,8-trihydroxy-3-(4-hydroxyphenyl)-1-(2-phenylacetyl)oxydibenzofuran-2-yl] 2-phenylacetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9507 | 95.07% |
| Caco-2 | - | 0.8752 | 87.52% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | - | 0.5599 | 55.99% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.8811 | 88.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9167 | 91.67% |
| P-glycoprotein inhibitior | + | 0.8143 | 81.43% |
| P-glycoprotein substrate | - | 0.7767 | 77.67% |
| CYP3A4 substrate | + | 0.5949 | 59.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7725 | 77.25% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | + | 0.6383 | 63.83% |
| CYP2C19 inhibition | - | 0.6447 | 64.47% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.7129 | 71.29% |
| CYP2C8 inhibition | + | 0.9224 | 92.24% |
| CYP inhibitory promiscuity | - | 0.6827 | 68.27% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4687 | 46.87% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.6492 | 64.92% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7211 | 72.11% |
| Micronuclear | + | 0.8518 | 85.18% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9107 | 91.07% |
| Acute Oral Toxicity (c) | III | 0.4145 | 41.45% |
| Estrogen receptor binding | + | 0.8826 | 88.26% |
| Androgen receptor binding | + | 0.8695 | 86.95% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | - | 0.5246 | 52.46% |
| PPAR gamma | + | 0.7745 | 77.45% |
| Honey bee toxicity | - | 0.7405 | 74.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 98.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 96.41% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.52% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.75% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.46% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.62% | 99.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.34% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.27% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.01% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.08% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.59% | 95.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.41% | 95.64% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.75% | 98.35% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.00% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.36% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16049791 |
| LOTUS | LTS0099266 |
| wikiData | Q104166545 |