Vialisyl A
| Internal ID | 749f5a38-518d-45d4-8e99-78ae983c69ba |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | [6,7,16,17-tetrahydroxy-12-(2-phenylacetyl)oxy-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-11-yl] 2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H22O10/c35-21-13-19-25(15-23(21)37)41-31-29(19)33(43-27(39)11-17-7-3-1-4-8-17)34(44-28(40)12-18-9-5-2-6-10-18)30-20-14-22(36)24(38)16-26(20)42-32(30)31/h1-10,13-16,35-38H,11-12H2 |
| InChI Key | FXQWIEVKXYETMC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H22O10 |
| Molecular Weight | 590.50 g/mol |
| Exact Mass | 590.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.60 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| [6,7,16,17-tetrahydroxy-12-(2-phenylacetyl)oxy-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-11-yl] 2-phenylacetate |
| (6,7,16,17-tetrahydroxy-12-(2-phenylacetyl)oxy-3,20-dioxapentacyclo(11.7.0.02,10.04,9.014,19)icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-11-yl) 2-phenylacetate |
| RefChem:194164 |
| CHEBI:204328 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | - | 0.8723 | 87.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7833 | 78.33% |
| OATP2B1 inhibitior | - | 0.5661 | 56.61% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9036 | 90.36% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8263 | 82.63% |
| P-glycoprotein inhibitior | + | 0.7794 | 77.94% |
| P-glycoprotein substrate | - | 0.9090 | 90.90% |
| CYP3A4 substrate | - | 0.5281 | 52.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7725 | 77.25% |
| CYP3A4 inhibition | - | 0.8106 | 81.06% |
| CYP2C9 inhibition | - | 0.5564 | 55.64% |
| CYP2C19 inhibition | - | 0.5599 | 55.99% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | - | 0.6334 | 63.34% |
| CYP2C8 inhibition | + | 0.6111 | 61.11% |
| CYP inhibitory promiscuity | - | 0.7826 | 78.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4433 | 44.33% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7597 | 75.97% |
| Skin irritation | - | 0.7050 | 70.50% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7667 | 76.67% |
| Micronuclear | + | 0.8018 | 80.18% |
| Hepatotoxicity | - | 0.5694 | 56.94% |
| skin sensitisation | - | 0.7539 | 75.39% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8804 | 88.04% |
| Acute Oral Toxicity (c) | III | 0.4226 | 42.26% |
| Estrogen receptor binding | + | 0.8728 | 87.28% |
| Androgen receptor binding | + | 0.8177 | 81.77% |
| Thyroid receptor binding | + | 0.5435 | 54.35% |
| Glucocorticoid receptor binding | + | 0.6314 | 63.14% |
| Aromatase binding | - | 0.5118 | 51.18% |
| PPAR gamma | + | 0.7563 | 75.63% |
| Honey bee toxicity | - | 0.7712 | 77.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 98.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.97% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.73% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.60% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.80% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.18% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.22% | 92.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.13% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.86% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139585174 |
| LOTUS | LTS0272077 |
| wikiData | Q77385177 |