3,4,8-Trihydroxy-3-phenyl-2,4-dihydrodibenzofuran-1-one
| Internal ID | 9088a08b-82bc-4aba-b52c-c9840acb0336 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3,4,8-trihydroxy-3-phenyl-2,4-dihydrodibenzofuran-1-one |
| SMILES (Canonical) | C1C(=O)C2=C(C(C1(C3=CC=CC=C3)O)O)OC4=C2C=C(C=C4)O |
| SMILES (Isomeric) | C1C(=O)C2=C(C(C1(C3=CC=CC=C3)O)O)OC4=C2C=C(C=C4)O |
| InChI | InChI=1S/C18H14O5/c19-11-6-7-14-12(8-11)15-13(20)9-18(22,17(21)16(15)23-14)10-4-2-1-3-5-10/h1-8,17,19,21-22H,9H2 |
| InChI Key | SOFAUABQOBNYPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O5 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.7714 | 77.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7576 | 75.76% |
| OATP2B1 inhibitior | - | 0.5788 | 57.88% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5365 | 53.65% |
| P-glycoprotein inhibitior | - | 0.8252 | 82.52% |
| P-glycoprotein substrate | - | 0.7923 | 79.23% |
| CYP3A4 substrate | + | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 0.6112 | 61.12% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.8228 | 82.28% |
| CYP2C9 inhibition | - | 0.7203 | 72.03% |
| CYP2C19 inhibition | - | 0.7737 | 77.37% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.8331 | 83.31% |
| CYP2C8 inhibition | + | 0.4945 | 49.45% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Warning | 0.4932 | 49.32% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.6811 | 68.11% |
| Skin irritation | - | 0.6075 | 60.75% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8255 | 82.55% |
| Micronuclear | + | 0.8459 | 84.59% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.7938 | 79.38% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6220 | 62.20% |
| Acute Oral Toxicity (c) | III | 0.4384 | 43.84% |
| Estrogen receptor binding | + | 0.6802 | 68.02% |
| Androgen receptor binding | + | 0.8919 | 89.19% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | + | 0.7399 | 73.99% |
| PPAR gamma | + | 0.8876 | 88.76% |
| Honey bee toxicity | - | 0.8544 | 85.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9264 | 92.64% |
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 | 99.50% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.32% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 96.28% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.50% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.25% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.01% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.37% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162815604 |
| LOTUS | LTS0251481 |
| wikiData | Q104197476 |