Methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
| Internal ID | 826e8846-9b37-4f84-8b41-c2b23b2e73b7 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O7/c1-3-12(23)7-8-13-11(10-17(25)29-2)9-15-19(21(13)27)22(28)18-14(20(15)26)5-4-6-16(18)24/h4-6,9,24,27H,3,7-8,10H2,1-2H3 |
| InChI Key | DHGYRADQYWIUPR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-45-dihydroxy-910-dioxo-3-3-oxopentylanthracen-2-ylacetate.jpg "2D Structure of Methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | - | 0.6272 | 62.72% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9052 | 90.52% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | + | 0.8849 | 88.49% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.5150 | 51.50% |
| P-glycoprotein inhibitior | - | 0.6399 | 63.99% |
| P-glycoprotein substrate | + | 0.5227 | 52.27% |
| CYP3A4 substrate | + | 0.6017 | 60.17% |
| CYP2C9 substrate | + | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.7401 | 74.01% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | + | 0.6689 | 66.89% |
| CYP2C8 inhibition | + | 0.7105 | 71.05% |
| CYP inhibitory promiscuity | - | 0.7819 | 78.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8832 | 88.32% |
| Carcinogenicity (trinary) | Non-required | 0.7118 | 71.18% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.7176 | 71.76% |
| Skin irritation | - | 0.8153 | 81.53% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | + | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4730 | 47.30% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | II | 0.4554 | 45.54% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.5683 | 56.83% |
| Thyroid receptor binding | - | 0.6640 | 66.40% |
| Glucocorticoid receptor binding | + | 0.8254 | 82.54% |
| Aromatase binding | - | 0.5889 | 58.89% |
| PPAR gamma | + | 0.7320 | 73.20% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 | 99.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.49% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.58% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.11% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.77% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.52% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.05% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.47% | 96.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.29% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.24% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.15% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.34% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.16% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.57% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13489288 |
| LOTUS | LTS0120666 |
| wikiData | Q104980045 |