1-Butanoyl-2,4,5,8-tetrahydroxy-7-methoxyanthracene-9,10-dione
| Internal ID | c4ba35a3-a545-4cea-8aa4-cffb927e42bf |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-butanoyl-2,4,5,8-tetrahydroxy-7-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | CCCC(=O)C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O)O)O |
| SMILES (Isomeric) | CCCC(=O)C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O)O)O |
| InChI | InChI=1S/C19H16O8/c1-3-4-7(20)12-8(21)5-9(22)13-15(12)19(26)16-14(18(13)25)10(23)6-11(27-2)17(16)24/h5-6,21-24H,3-4H2,1-2H3 |
| InChI Key | GCUFKVRUQATHRI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O8 |
| Molecular Weight | 372.30 g/mol |
| Exact Mass | 372.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9287 | 92.87% |
| Caco-2 | - | 0.6082 | 60.82% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7733 | 77.33% |
| OATP2B1 inhibitior | + | 0.5741 | 57.41% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5521 | 55.21% |
| P-glycoprotein inhibitior | - | 0.7935 | 79.35% |
| P-glycoprotein substrate | - | 0.7016 | 70.16% |
| CYP3A4 substrate | - | 0.5433 | 54.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.6449 | 64.49% |
| CYP2C9 inhibition | + | 0.6018 | 60.18% |
| CYP2C19 inhibition | - | 0.5724 | 57.24% |
| CYP2D6 inhibition | - | 0.6683 | 66.83% |
| CYP1A2 inhibition | + | 0.8573 | 85.73% |
| CYP2C8 inhibition | - | 0.5995 | 59.95% |
| CYP inhibitory promiscuity | - | 0.5096 | 50.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9154 | 91.54% |
| Carcinogenicity (trinary) | Non-required | 0.6588 | 65.88% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | + | 0.7456 | 74.56% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.8838 | 88.38% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5832 | 58.32% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | III | 0.6289 | 62.89% |
| Estrogen receptor binding | + | 0.8570 | 85.70% |
| Androgen receptor binding | - | 0.5931 | 59.31% |
| Thyroid receptor binding | - | 0.6714 | 67.14% |
| Glucocorticoid receptor binding | + | 0.8345 | 83.45% |
| Aromatase binding | + | 0.6001 | 60.01% |
| PPAR gamma | + | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.9282 | 92.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 97.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.96% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.72% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.01% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.60% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.66% | 92.62% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.10% | 92.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 94.73% |
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 | 162925009 |
| LOTUS | LTS0155200 |
| wikiData | Q105006474 |