1,4,6-Trihydroxy-8-propyl-9,10-anthraquinone
| Internal ID | 0cfe820c-521e-4714-89ce-b55cd0b95971 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 3,5,8-trihydroxy-1-propylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O5/c1-2-3-8-6-9(18)7-10-13(8)17(22)15-12(20)5-4-11(19)14(15)16(10)21/h4-7,18-20H,2-3H2,1H3 |
| InChI Key | MWVPNGBTMIUWMF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H14O5 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | + | 0.5259 | 52.59% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7938 | 79.38% |
| P-glycoprotein inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein substrate | - | 0.8802 | 88.02% |
| CYP3A4 substrate | - | 0.5976 | 59.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.7924 | 79.24% |
| CYP2C9 inhibition | + | 0.7460 | 74.60% |
| CYP2C19 inhibition | - | 0.5296 | 52.96% |
| CYP2D6 inhibition | - | 0.7299 | 72.99% |
| CYP1A2 inhibition | + | 0.8691 | 86.91% |
| CYP2C8 inhibition | - | 0.6994 | 69.94% |
| CYP inhibitory promiscuity | - | 0.5585 | 55.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8065 | 80.65% |
| Carcinogenicity (trinary) | Non-required | 0.5340 | 53.40% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | + | 0.8597 | 85.97% |
| Skin irritation | - | 0.6217 | 62.17% |
| Skin corrosion | - | 0.8532 | 85.32% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7000 | 70.00% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.6805 | 68.05% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7319 | 73.19% |
| Acute Oral Toxicity (c) | III | 0.6825 | 68.25% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | + | 0.7571 | 75.71% |
| Thyroid receptor binding | - | 0.6387 | 63.87% |
| Glucocorticoid receptor binding | + | 0.9524 | 95.24% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8354 | 83.54% |
| Honey bee toxicity | - | 0.9508 | 95.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 97.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.32% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.86% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.14% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.67% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
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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| There are no matching plants. |
| PubChem | 72946631 |
| LOTUS | LTS0000118 |
| wikiData | Q77310269 |