1,4,6-Trihydroxy-8-(2'-oxopentyl)-9,10-anthraquinone
| Internal ID | f06f1d37-83f0-4e4c-8ed2-254f95cb08c6 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 3,5,8-trihydroxy-1-(2-oxopentyl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O6/c1-2-3-10(20)6-9-7-11(21)8-12-15(9)19(25)17-14(23)5-4-13(22)16(17)18(12)24/h4-5,7-8,21-23H,2-3,6H2,1H3 |
| InChI Key | XSQRPBUGKCHKKA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O6 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 3,5,8-trihydroxy-1-(2-oxopentyl)anthracene-9,10-dione |
| RefChem:72988 |
| CHEBI:220653 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | - | 0.6878 | 68.78% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8293 | 82.93% |
| OATP2B1 inhibitior | + | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5440 | 54.40% |
| P-glycoprotein inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein substrate | - | 0.8590 | 85.90% |
| CYP3A4 substrate | - | 0.5469 | 54.69% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8037 | 80.37% |
| CYP3A4 inhibition | - | 0.6342 | 63.42% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5878 | 58.78% |
| CYP2D6 inhibition | - | 0.7761 | 77.61% |
| CYP1A2 inhibition | + | 0.8080 | 80.80% |
| CYP2C8 inhibition | - | 0.5672 | 56.72% |
| CYP inhibitory promiscuity | - | 0.5892 | 58.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8454 | 84.54% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.7880 | 78.80% |
| Skin irritation | - | 0.6860 | 68.60% |
| Skin corrosion | - | 0.8805 | 88.05% |
| Ames mutagenesis | + | 0.6263 | 62.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6547 | 65.47% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.5430 | 54.30% |
| skin sensitisation | - | 0.8880 | 88.80% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6413 | 64.13% |
| Acute Oral Toxicity (c) | III | 0.7066 | 70.66% |
| Estrogen receptor binding | + | 0.6587 | 65.87% |
| Androgen receptor binding | + | 0.6643 | 66.43% |
| Thyroid receptor binding | - | 0.7215 | 72.15% |
| Glucocorticoid receptor binding | + | 0.8884 | 88.84% |
| Aromatase binding | - | 0.6413 | 64.13% |
| PPAR gamma | + | 0.8664 | 86.64% |
| Honey bee toxicity | - | 0.9643 | 96.43% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.69% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.98% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.77% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.73% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.60% | 98.75% |
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 | 139591673 |
| LOTUS | LTS0158210 |
| wikiData | Q104201318 |