Anthra(2,3-b)furan-5,10-dione, 2,3-dihydro-4,6,8-trihydroxy-3-(2-hydroxyethyl)-
| Internal ID | c8065442-2535-4054-8f38-026e7041a7f1 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 4,6,8-trihydroxy-3-(2-hydroxyethyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione |
| SMILES (Canonical) | C1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O)CCO |
| SMILES (Isomeric) | C1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O)CCO |
| InChI | InChI=1S/C18H14O7/c19-2-1-7-6-25-12-5-10-15(17(23)13(7)12)18(24)14-9(16(10)22)3-8(20)4-11(14)21/h3-5,7,19-21,23H,1-2,6H2 |
| InChI Key | PTHBKNSHSCMKBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O7 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| Versicol |
| Anthra(2,3-b)furan-5,10-dione, 2,3-dihydro-4,6,8-trihydroxy-3-(2-hydroxyethyl)- |
| DTXSID00995801 |
| 4,6,8-trihydroxy-3-(2-hydroxyethyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9377 | 93.77% |
| Caco-2 | - | 0.7180 | 71.80% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7150 | 71.50% |
| OATP2B1 inhibitior | - | 0.7006 | 70.06% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8493 | 84.93% |
| P-glycoprotein inhibitior | - | 0.8735 | 87.35% |
| P-glycoprotein substrate | - | 0.7506 | 75.06% |
| CYP3A4 substrate | + | 0.5124 | 51.24% |
| CYP2C9 substrate | - | 0.8083 | 80.83% |
| CYP2D6 substrate | - | 0.7558 | 75.58% |
| CYP3A4 inhibition | - | 0.6949 | 69.49% |
| CYP2C9 inhibition | - | 0.5558 | 55.58% |
| CYP2C19 inhibition | - | 0.5365 | 53.65% |
| CYP2D6 inhibition | - | 0.7806 | 78.06% |
| CYP1A2 inhibition | + | 0.5135 | 51.35% |
| CYP2C8 inhibition | - | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | - | 0.5242 | 52.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5790 | 57.90% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | + | 0.5649 | 56.49% |
| Skin irritation | - | 0.7945 | 79.45% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | + | 0.7948 | 79.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6310 | 63.10% |
| Micronuclear | - | 0.5782 | 57.82% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.8826 | 88.26% |
| Androgen receptor binding | + | 0.7534 | 75.34% |
| Thyroid receptor binding | - | 0.5992 | 59.92% |
| Glucocorticoid receptor binding | + | 0.8049 | 80.49% |
| Aromatase binding | + | 0.7657 | 76.57% |
| PPAR gamma | + | 0.7738 | 77.38% |
| Honey bee toxicity | - | 0.8396 | 83.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7916 | 79.16% |
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 | 98.66% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.43% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.73% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.95% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.64% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.62% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.49% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.95% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.84% | 99.15% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.66% | 96.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.15% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.74% | 90.71% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.12% | 98.46% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.25% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.87% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.11% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 156465 |
| LOTUS | LTS0231964 |
| wikiData | Q75065052 |