1,4,6-Trihydroxy-8-isopentyl-9,10-anthraquinone
| Internal ID | 1639f5e7-2d69-4c1e-bff9-28247bf77749 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 3,5,8-trihydroxy-1-(3-methylbutyl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O5/c1-9(2)3-4-10-7-11(20)8-12-15(10)19(24)17-14(22)6-5-13(21)16(17)18(12)23/h5-9,20-22H,3-4H2,1-2H3 |
| InChI Key | GTVYHQZSCWBDMJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H18O5 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:206653 |
| 3,5,8-trihydroxy-1-(3-methylbutyl)anthracene-9,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5162 | 51.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8708 | 87.08% |
| OATP2B1 inhibitior | - | 0.5686 | 56.86% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5834 | 58.34% |
| P-glycoprotein inhibitior | - | 0.8085 | 80.85% |
| P-glycoprotein substrate | - | 0.7998 | 79.98% |
| CYP3A4 substrate | - | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.8414 | 84.14% |
| CYP2C9 inhibition | + | 0.7003 | 70.03% |
| CYP2C19 inhibition | - | 0.6659 | 66.59% |
| CYP2D6 inhibition | - | 0.6647 | 66.47% |
| CYP1A2 inhibition | + | 0.8573 | 85.73% |
| CYP2C8 inhibition | - | 0.8900 | 89.00% |
| CYP inhibitory promiscuity | - | 0.6324 | 63.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.6639 | 66.39% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.5558 | 55.58% |
| Skin irritation | - | 0.7041 | 70.41% |
| Skin corrosion | - | 0.8471 | 84.71% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5793 | 57.93% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6305 | 63.05% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6323 | 63.23% |
| Acute Oral Toxicity (c) | III | 0.7783 | 77.83% |
| Estrogen receptor binding | + | 0.6757 | 67.57% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | - | 0.5970 | 59.70% |
| Glucocorticoid receptor binding | + | 0.8130 | 81.30% |
| Aromatase binding | + | 0.6897 | 68.97% |
| PPAR gamma | + | 0.8422 | 84.22% |
| Honey bee toxicity | - | 0.9205 | 92.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 98.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.65% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.53% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.72% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.30% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.10% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.30% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.89% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.25% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.79% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.71% | 93.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.66% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72946633 |
| LOTUS | LTS0234470 |
| wikiData | Q77483462 |