Boletopsin 11
| Internal ID | c5e7063a-3a52-48f0-8e32-4066e368edf0 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [1-acetyloxy-4,7,8-trimethoxy-3-(4-methoxyphenyl)dibenzofuran-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)OC)OC)OC4=CC(=C(C=C42)OC)OC)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)OC)OC)OC4=CC(=C(C=C42)OC)OC)OC(=O)C |
| InChI | InChI=1S/C26H24O9/c1-13(27)33-24-21(15-7-9-16(29-3)10-8-15)23(32-6)25-22(26(24)34-14(2)28)17-11-19(30-4)20(31-5)12-18(17)35-25/h7-12H,1-6H3 |
| InChI Key | YHOHWAZBVVZDTC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H24O9 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| RefChem:120901 |
| (1-acetyloxy-4,7,8-trimethoxy-3-(4-methoxyphenyl)dibenzofuran-2-yl) acetate |
| CHEBI:208209 |
| [1-acetyloxy-4,7,8-trimethoxy-3-(4-methoxyphenyl)dibenzouran-2-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5872 | 58.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6858 | 68.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9373 | 93.73% |
| P-glycoprotein inhibitior | + | 0.9356 | 93.56% |
| P-glycoprotein substrate | - | 0.7241 | 72.41% |
| CYP3A4 substrate | + | 0.5721 | 57.21% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8022 | 80.22% |
| CYP3A4 inhibition | - | 0.6289 | 62.89% |
| CYP2C9 inhibition | - | 0.5340 | 53.40% |
| CYP2C19 inhibition | - | 0.6611 | 66.11% |
| CYP2D6 inhibition | - | 0.9634 | 96.34% |
| CYP1A2 inhibition | + | 0.8445 | 84.45% |
| CYP2C8 inhibition | + | 0.6618 | 66.18% |
| CYP inhibitory promiscuity | + | 0.7378 | 73.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.3688 | 36.88% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.6355 | 63.55% |
| Skin irritation | - | 0.8471 | 84.71% |
| Skin corrosion | - | 0.9806 | 98.06% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7003 | 70.03% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8967 | 89.67% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8301 | 83.01% |
| Acute Oral Toxicity (c) | II | 0.4620 | 46.20% |
| Estrogen receptor binding | + | 0.9239 | 92.39% |
| Androgen receptor binding | + | 0.8653 | 86.53% |
| Thyroid receptor binding | + | 0.6513 | 65.13% |
| Glucocorticoid receptor binding | + | 0.8558 | 85.58% |
| Aromatase binding | + | 0.5906 | 59.06% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 95.80% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.27% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.01% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.11% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.59% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.00% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.97% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.52% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.94% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.68% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.25% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.38% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.06% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
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 | 75202394 |
| LOTUS | LTS0025162 |
| wikiData | Q77517221 |