1,8-Dihydroxy-3-methyl-2-(2-methylhexanoyl)anthracene-9,10-dione
| Internal ID | 2b8ffe20-bca4-4454-a43e-3ebb7331556d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-methyl-2-(2-methylhexanoyl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O5/c1-4-5-7-11(2)19(24)16-12(3)10-14-18(21(16)26)22(27)17-13(20(14)25)8-6-9-15(17)23/h6,8-11,23,26H,4-5,7H2,1-3H3 |
| InChI Key | CSGFQFVGUBKULF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O5 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.6317 | 63.17% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8078 | 80.78% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.8940 | 89.40% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6661 | 66.61% |
| P-glycoprotein inhibitior | - | 0.6232 | 62.32% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5559 | 55.59% |
| CYP2C9 substrate | + | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.9248 | 92.48% |
| CYP2C9 inhibition | - | 0.5845 | 58.45% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.8385 | 83.85% |
| CYP1A2 inhibition | + | 0.8303 | 83.03% |
| CYP2C8 inhibition | - | 0.5808 | 58.08% |
| CYP inhibitory promiscuity | - | 0.6566 | 65.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7616 | 76.16% |
| Skin irritation | - | 0.7140 | 71.40% |
| Skin corrosion | - | 0.8276 | 82.76% |
| Ames mutagenesis | + | 0.6963 | 69.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5194 | 51.94% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8065 | 80.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5244 | 52.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5370 | 53.70% |
| Acute Oral Toxicity (c) | III | 0.7601 | 76.01% |
| Estrogen receptor binding | + | 0.7184 | 71.84% |
| Androgen receptor binding | + | 0.5533 | 55.33% |
| Thyroid receptor binding | - | 0.4915 | 49.15% |
| Glucocorticoid receptor binding | + | 0.7159 | 71.59% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | + | 0.8060 | 80.60% |
| Honey bee toxicity | - | 0.9785 | 97.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.72% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.19% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.99% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.25% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.56% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.28% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.86% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.67% | 96.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.60% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.29% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.93% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.65% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.11% | 97.21% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 86.05% | 90.00% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 85.67% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.58% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.22% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.66% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.66% | 85.94% |
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 | 162820924 |
| LOTUS | LTS0245201 |
| wikiData | Q104969240 |