Avertoxin B
| Internal ID | a3a328d5-bc1a-41bd-bd09-8d3efeb3a7c6 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | methyl (E)-4-[2-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-3-methyl-6-oxopyran-4-yl]oxy-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O9/c1-7-22-28(5,32)27(4)24(30)20(36-26(27)37-22)13-11-9-8-10-12-19-18(3)21(16-23(29)35-19)34-15-14-17(2)25(31)33-6/h8-14,16,20,22,24,26,30,32H,7,15H2,1-6H3/b9-8+,12-10+,13-11+,17-14+/t20-,22-,24+,26+,27+,28+/m1/s1 |
| InChI Key | SVAOKUCSYGOWSM-KJQUAOOJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H36O9 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| Avertoxin B |
| BDBM50141096 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.7649 | 76.49% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6434 | 64.34% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.8565 | 85.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.8031 | 80.31% |
| P-glycoprotein substrate | + | 0.6459 | 64.59% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.7942 | 79.42% |
| CYP2C9 inhibition | - | 0.7233 | 72.33% |
| CYP2C19 inhibition | - | 0.7568 | 75.68% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.6441 | 64.41% |
| CYP2C8 inhibition | + | 0.7145 | 71.45% |
| CYP inhibitory promiscuity | - | 0.6339 | 63.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6080 | 60.80% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | - | 0.7463 | 74.63% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8282 | 82.82% |
| Micronuclear | + | 0.5040 | 50.40% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | - | 0.7623 | 76.23% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6045 | 60.45% |
| Acute Oral Toxicity (c) | III | 0.4898 | 48.98% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.7036 | 70.36% |
| Thyroid receptor binding | + | 0.6968 | 69.68% |
| Glucocorticoid receptor binding | + | 0.7495 | 74.95% |
| Aromatase binding | + | 0.5801 | 58.01% |
| PPAR gamma | + | 0.7172 | 71.72% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 | 98.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.90% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.29% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.23% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.50% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.09% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.32% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.66% | 94.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.83% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.34% | 96.90% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.16% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127027345 |
| LOTUS | LTS0272620 |
| wikiData | Q77371049 |