1,3,4-Trihydroxy-2-methoxy-7-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | 5ddd041a-6938-4d89-aa02-1df843fe1009 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3,4-trihydroxy-2-methoxy-7-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=C(C(=C4O)O)OC)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=C(C(=C4O)O)OC)O |
| InChI | InChI=1S/C22H22O12/c1-6-3-7-10(8(4-6)33-22-20(31)18(29)14(25)9(5-23)34-22)15(26)12-11(13(7)24)17(28)21(32-2)19(30)16(12)27/h3-4,9,14,18,20,22-23,25,27-31H,5H2,1-2H3 |
| InChI Key | LJIXGYLEAVPBHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O12 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | -0.93 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1,3,4-Trihydroxy-2-methoxy-7-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a2c4ada0-815f-11ee-954f-4b40e8a22505.jpg "2D Structure of 1,3,4-Trihydroxy-2-methoxy-7-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6138 | 61.38% |
| Caco-2 | - | 0.7910 | 79.10% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4839 | 48.39% |
| OATP2B1 inhibitior | - | 0.5675 | 56.75% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7428 | 74.28% |
| P-glycoprotein inhibitior | - | 0.6966 | 69.66% |
| P-glycoprotein substrate | - | 0.8598 | 85.98% |
| CYP3A4 substrate | + | 0.5884 | 58.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.8620 | 86.20% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.9172 | 91.72% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7915 | 79.15% |
| CYP2C8 inhibition | - | 0.6278 | 62.78% |
| CYP inhibitory promiscuity | - | 0.8575 | 85.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7544 | 75.44% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8853 | 88.53% |
| Skin irritation | - | 0.8471 | 84.71% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | + | 0.5407 | 54.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4543 | 45.43% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.9250 | 92.50% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5611 | 56.11% |
| Acute Oral Toxicity (c) | III | 0.6506 | 65.06% |
| Estrogen receptor binding | + | 0.7066 | 70.66% |
| Androgen receptor binding | - | 0.6138 | 61.38% |
| Thyroid receptor binding | - | 0.6640 | 66.40% |
| Glucocorticoid receptor binding | + | 0.6283 | 62.83% |
| Aromatase binding | - | 0.5537 | 55.37% |
| PPAR gamma | - | 0.4905 | 49.05% |
| Honey bee toxicity | - | 0.8338 | 83.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8091 | 80.91% |
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 | 98.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.40% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.37% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.94% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.43% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.73% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.15% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.79% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.58% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.87% | 91.49% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.53% | 93.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.93% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.03% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.17% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162940862 |
| LOTUS | LTS0182769 |
| wikiData | Q105152612 |