1-(2,8-dihydroxy-9-oxoxanthen-1-yl)-2,4,5-trihydroxy-7-methylanthracene-9,10-dione
| Internal ID | 1ce9f123-43d5-40b3-b966-74e00a1b549e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-(2,8-dihydroxy-9-oxoxanthen-1-yl)-2,4,5-trihydroxy-7-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H16O9/c1-10-7-11-19(14(31)8-10)27(35)23-16(33)9-15(32)22(25(23)26(11)34)21-13(30)5-6-18-24(21)28(36)20-12(29)3-2-4-17(20)37-18/h2-9,29-33H,1H3 |
| InChI Key | MWGWRJWSNVMGGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H16O9 |
| Molecular Weight | 496.40 g/mol |
| Exact Mass | 496.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | - | 0.7412 | 74.12% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8055 | 80.55% |
| OATP2B1 inhibitior | + | 0.5793 | 57.93% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.8792 | 87.92% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7784 | 77.84% |
| P-glycoprotein inhibitior | - | 0.6182 | 61.82% |
| P-glycoprotein substrate | - | 0.8271 | 82.71% |
| CYP3A4 substrate | + | 0.5493 | 54.93% |
| CYP2C9 substrate | - | 0.6302 | 63.02% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | + | 0.5361 | 53.61% |
| CYP2C9 inhibition | + | 0.8455 | 84.55% |
| CYP2C19 inhibition | + | 0.5859 | 58.59% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | + | 0.8750 | 87.50% |
| CYP2C8 inhibition | - | 0.5600 | 56.00% |
| CYP inhibitory promiscuity | + | 0.6165 | 61.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6906 | 69.06% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.6120 | 61.20% |
| Skin irritation | - | 0.5260 | 52.60% |
| Skin corrosion | - | 0.8930 | 89.30% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3931 | 39.31% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7361 | 73.61% |
| Acute Oral Toxicity (c) | III | 0.5285 | 52.85% |
| Estrogen receptor binding | + | 0.8798 | 87.98% |
| Androgen receptor binding | + | 0.7966 | 79.66% |
| Thyroid receptor binding | - | 0.6147 | 61.47% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | - | 0.5126 | 51.26% |
| PPAR gamma | + | 0.7861 | 78.61% |
| Honey bee toxicity | - | 0.9040 | 90.40% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9460 | 94.60% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.47% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.07% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.70% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.07% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.70% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.80% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.62% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.49% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.16% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.14% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14464940 |
| LOTUS | LTS0107153 |
| wikiData | Q104396352 |