1,2-Diacetoxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran
| Internal ID | 1565f94d-efd0-4d36-ad91-b06d2782993e |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [1-acetyloxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)O)O)OC4=CC(=C(C=C42)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=C(C2=C(C(=C1C3=CC=C(C=C3)O)O)OC4=CC(=C(C=C42)O)O)OC(=O)C |
| InChI | InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3 |
| InChI Key | YJCDGKMVAYETOP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H16O9 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 1,2-Diacetoxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran |
| BL V |
| 4,7,8-Trihydroxy-3-(4-hydroxyphenyl)dibenzo[b,d]furan-1,2-diyl diacetate |
| [1-acetyloxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-2-yl] Acetate |
| Bl-V |
| 1,2-Diacetoxy-4,7,8- |
| CHEMBL3238009 |
| CHEBI:179155 |
| AKOS022184726 |
| 1,2-diacetoxy-3-(4'-hydroxyphenyl)-4,7,8-trihydroxy-dibenzofuran |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9630 | 96.30% |
| Caco-2 | - | 0.7252 | 72.52% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8135 | 81.35% |
| OATP2B1 inhibitior | - | 0.5613 | 56.13% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.8047 | 80.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | + | 0.6074 | 60.74% |
| P-glycoprotein substrate | - | 0.8179 | 81.79% |
| CYP3A4 substrate | + | 0.5761 | 57.61% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.8724 | 87.24% |
| CYP2C9 inhibition | + | 0.7356 | 73.56% |
| CYP2C19 inhibition | - | 0.5814 | 58.14% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | + | 0.5743 | 57.43% |
| CYP2C8 inhibition | + | 0.8235 | 82.35% |
| CYP inhibitory promiscuity | - | 0.5599 | 55.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4605 | 46.05% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | + | 0.5441 | 54.41% |
| Skin irritation | - | 0.7499 | 74.99% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4659 | 46.59% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8920 | 89.20% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7728 | 77.28% |
| Acute Oral Toxicity (c) | III | 0.5019 | 50.19% |
| Estrogen receptor binding | + | 0.8707 | 87.07% |
| Androgen receptor binding | + | 0.8883 | 88.83% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.5578 | 55.78% |
| PPAR gamma | + | 0.6929 | 69.29% |
| Honey bee toxicity | - | 0.7398 | 73.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 98.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.97% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.73% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.26% | 94.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.90% | 98.35% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.21% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.28% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.52% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.36% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 86.70% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.28% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.79% | 93.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.26% | 91.71% |
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 | 10002448 |
| LOTUS | LTS0044043 |
| wikiData | Q77520451 |