4-Oxo-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-YL)butyl acetate
| Internal ID | e8cc8aef-8cfb-4d14-bc7d-7589b9652556 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | [4-oxo-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-7,9,23-25,27H,2-3H2,1H3 |
| InChI Key | YTGNIIJMSNZCOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O9 |
| Molecular Weight | 400.30 g/mol |
| Exact Mass | 400.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 4-OXO-3-(1,3,6,8-TETRAHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACEN-2-YL)BUTYL ACETATE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9290 | 92.90% |
| Caco-2 | - | 0.8027 | 80.27% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8856 | 88.56% |
| OATP2B1 inhibitior | - | 0.6992 | 69.92% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.5873 | 58.73% |
| P-glycoprotein inhibitior | - | 0.7406 | 74.06% |
| P-glycoprotein substrate | - | 0.7278 | 72.78% |
| CYP3A4 substrate | + | 0.5869 | 58.69% |
| CYP2C9 substrate | + | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.7911 | 79.11% |
| CYP2C9 inhibition | + | 0.5492 | 54.92% |
| CYP2C19 inhibition | - | 0.6179 | 61.79% |
| CYP2D6 inhibition | - | 0.8791 | 87.91% |
| CYP1A2 inhibition | + | 0.6102 | 61.02% |
| CYP2C8 inhibition | - | 0.6444 | 64.44% |
| CYP inhibitory promiscuity | - | 0.5980 | 59.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6932 | 69.32% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.6814 | 68.14% |
| Skin irritation | - | 0.7352 | 73.52% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6019 | 60.19% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8958 | 89.58% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6277 | 62.77% |
| Acute Oral Toxicity (c) | III | 0.7060 | 70.60% |
| Estrogen receptor binding | + | 0.8503 | 85.03% |
| Androgen receptor binding | + | 0.7138 | 71.38% |
| Thyroid receptor binding | - | 0.6884 | 68.84% |
| Glucocorticoid receptor binding | + | 0.7710 | 77.10% |
| Aromatase binding | + | 0.6041 | 60.41% |
| PPAR gamma | + | 0.7438 | 74.38% |
| Honey bee toxicity | - | 0.8424 | 84.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 98.67% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.31% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.54% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.81% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.45% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.58% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.02% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.34% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.54% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.88% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.10% | 96.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.64% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.02% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.07% | 80.00% |
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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| PubChem | 40200 |
| LOTUS | LTS0165352 |
| wikiData | Q105361405 |