Monodictyquinone A
| Internal ID | 1dcdf51d-a5fe-446b-9f23-c55e2a867588 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-2-methoxy-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)OC |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)OC |
| InChI | InChI=1S/C16H12O5/c1-7-5-9-12(10(17)6-7)16(20)13-8(14(9)18)3-4-11(21-2)15(13)19/h3-6,17,19H,1-2H3 |
| InChI Key | OOGRUKBFJVRVRU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1,8-dihydroxy-2-methoxy-6-methylanthracene-9,10-dione |
| RefChem:159563 |
| SCHEMBL23198975 |
| CHEBI:198400 |
| (1,8-dihydroxy-2-methoxy-6-methylanthraquinone) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.8390 | 83.90% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8309 | 83.09% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7749 | 77.49% |
| P-glycoprotein inhibitior | - | 0.8176 | 81.76% |
| P-glycoprotein substrate | - | 0.9130 | 91.30% |
| CYP3A4 substrate | + | 0.5087 | 50.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8346 | 83.46% |
| CYP2C9 inhibition | + | 0.5067 | 50.67% |
| CYP2C19 inhibition | - | 0.6468 | 64.68% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.6540 | 65.40% |
| CYP inhibitory promiscuity | - | 0.6522 | 65.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8795 | 87.95% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | + | 0.9077 | 90.77% |
| Skin irritation | - | 0.5600 | 56.00% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7291 | 72.91% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7430 | 74.30% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6372 | 63.72% |
| Acute Oral Toxicity (c) | II | 0.5323 | 53.23% |
| Estrogen receptor binding | + | 0.8580 | 85.80% |
| Androgen receptor binding | + | 0.6581 | 65.81% |
| Thyroid receptor binding | - | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.8704 | 87.04% |
| Aromatase binding | + | 0.6725 | 67.25% |
| PPAR gamma | + | 0.7044 | 70.44% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.49% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.83% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.20% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.14% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.65% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.93% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.24% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.23% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.30% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.64% | 91.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.44% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.12% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.73% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.09% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 80.42% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 17752643 |
| LOTUS | LTS0124561 |
| wikiData | Q75059652 |