2-Hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | 6016338d-b807-41b4-8542-4beb7e058e2d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O9/c21-7-14-17(25)18(26)19(27)20(29-14)28-9-2-4-11-13(6-9)16(24)10-3-1-8(22)5-12(10)15(11)23/h1-6,14,17-22,25-27H,7H2 |
| InChI Key | BJUSEBMWIPRVFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O9 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-6-345-trihydroxy-6-hydroxymethyloxan-2-yloxyanthracene-910-dione.jpg "2D Structure of 2-Hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6302 | 63.02% |
| Caco-2 | - | 0.9371 | 93.71% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4737 | 47.37% |
| OATP2B1 inhibitior | - | 0.5574 | 55.74% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5750 | 57.50% |
| P-glycoprotein inhibitior | - | 0.7871 | 78.71% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | + | 0.5388 | 53.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8229 | 82.29% |
| CYP3A4 inhibition | - | 0.9092 | 90.92% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.7626 | 76.26% |
| CYP inhibitory promiscuity | - | 0.8885 | 88.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7178 | 71.78% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7848 | 78.48% |
| Skin irritation | - | 0.8240 | 82.40% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5154 | 51.54% |
| Acute Oral Toxicity (c) | III | 0.4385 | 43.85% |
| Estrogen receptor binding | + | 0.5786 | 57.86% |
| Androgen receptor binding | + | 0.5920 | 59.20% |
| Thyroid receptor binding | - | 0.5472 | 54.72% |
| Glucocorticoid receptor binding | + | 0.5554 | 55.54% |
| Aromatase binding | + | 0.5177 | 51.77% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.7327 | 73.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6650 | 66.50% |
| Fish aquatic toxicity | + | 0.8655 | 86.55% |
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 | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.28% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.47% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.99% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.46% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.50% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.21% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.12% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.29% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.98% | 86.92% |
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 | 162887828 |
| LOTUS | LTS0273266 |
| wikiData | Q104937365 |