Boletopsin C
| Internal ID | d91a331d-8f6d-4fe3-b678-66e49e7d26f9 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [3-(3,4-dihydroxyphenyl)-1,2,7,8-tetrahydroxydibenzofuran-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14O9/c1-7(21)28-19-15(8-2-3-10(22)11(23)4-8)17(26)18(27)16-9-5-12(24)13(25)6-14(9)29-20(16)19/h2-6,22-27H,1H3 |
| InChI Key | ITQQDEWZQMZXBV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H14O9 |
| Molecular Weight | 398.30 g/mol |
| Exact Mass | 398.06378202 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| RefChem:120907 |
| (3-(3,4-dihydroxyphenyl)-1,2,7,8-tetrahydroxydibenzofuran-4-yl) acetate |
| 1226494-14-9 |
| CHEMBL1098561 |
| CHEBI:202366 |
| BDBM50317646 |
| [3-(3,4-dihydroxyphenyl)-1,2,7,8-tetrahydroxydibenzouran-4-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.7182 | 71.82% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 0.5492 | 54.92% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9058 | 90.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8233 | 82.33% |
| P-glycoprotein inhibitior | - | 0.6197 | 61.97% |
| P-glycoprotein substrate | - | 0.8200 | 82.00% |
| CYP3A4 substrate | + | 0.5583 | 55.83% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.7893 | 78.93% |
| CYP2C9 inhibition | + | 0.7712 | 77.12% |
| CYP2C19 inhibition | + | 0.6569 | 65.69% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | + | 0.7533 | 75.33% |
| CYP2C8 inhibition | + | 0.8322 | 83.22% |
| CYP inhibitory promiscuity | + | 0.6475 | 64.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Warning | 0.4299 | 42.99% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.6249 | 62.49% |
| Skin irritation | - | 0.6444 | 64.44% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5265 | 52.65% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9204 | 92.04% |
| Acute Oral Toxicity (c) | III | 0.5248 | 52.48% |
| Estrogen receptor binding | + | 0.9151 | 91.51% |
| Androgen receptor binding | + | 0.9009 | 90.09% |
| Thyroid receptor binding | + | 0.5222 | 52.22% |
| Glucocorticoid receptor binding | + | 0.8298 | 82.98% |
| Aromatase binding | + | 0.5466 | 54.66% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.7117 | 71.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 99.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.61% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.31% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.56% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.58% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.45% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.33% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.53% | 98.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.13% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 81.87% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.69% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46831715 |
| LOTUS | LTS0248638 |
| wikiData | Q77370909 |