2-Chloro-1,3,8-trihydroxy-6-(2-hydroxypropyl)anthracene-9,10-dione
| Internal ID | eca1cf27-71f1-42e5-9441-c00a420cd8b8 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-chloro-1,3,8-trihydroxy-6-(2-hydroxypropyl)anthracene-9,10-dione |
| SMILES (Canonical) | CC(CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O)O |
| SMILES (Isomeric) | CC(CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O)O |
| InChI | InChI=1S/C17H13ClO6/c1-6(19)2-7-3-8-12(10(20)4-7)16(23)13-9(15(8)22)5-11(21)14(18)17(13)24/h3-6,19-21,24H,2H2,1H3 |
| InChI Key | RILOVTGOFDASJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H13ClO6 |
| Molecular Weight | 348.70 g/mol |
| Exact Mass | 348.0400658 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| AKOS040739919 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | - | 0.5137 | 51.37% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6390 | 63.90% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7338 | 73.38% |
| P-glycoprotein inhibitior | - | 0.9178 | 91.78% |
| P-glycoprotein substrate | - | 0.8789 | 87.89% |
| CYP3A4 substrate | + | 0.5339 | 53.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7878 | 78.78% |
| CYP3A4 inhibition | + | 0.7136 | 71.36% |
| CYP2C9 inhibition | + | 0.6600 | 66.00% |
| CYP2C19 inhibition | - | 0.7051 | 70.51% |
| CYP2D6 inhibition | - | 0.6495 | 64.95% |
| CYP1A2 inhibition | + | 0.5844 | 58.44% |
| CYP2C8 inhibition | - | 0.8611 | 86.11% |
| CYP inhibitory promiscuity | + | 0.5514 | 55.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7212 | 72.12% |
| Carcinogenicity (trinary) | Non-required | 0.5305 | 53.05% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.5298 | 52.98% |
| Skin irritation | - | 0.5853 | 58.53% |
| Skin corrosion | - | 0.8648 | 86.48% |
| Ames mutagenesis | + | 0.6546 | 65.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7421 | 74.21% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4676 | 46.76% |
| Acute Oral Toxicity (c) | III | 0.3977 | 39.77% |
| Estrogen receptor binding | + | 0.7011 | 70.11% |
| Androgen receptor binding | + | 0.7029 | 70.29% |
| Thyroid receptor binding | - | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | + | 0.8407 | 84.07% |
| Aromatase binding | + | 0.6253 | 62.53% |
| PPAR gamma | + | 0.8879 | 88.79% |
| Honey bee toxicity | - | 0.9197 | 91.97% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 99.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.93% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.23% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.63% | 89.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.80% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.59% | 95.52% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.57% | 95.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.60% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.82% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.79% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.48% | 90.24% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.19% | 96.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.68% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.38% | 96.90% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.31% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.91% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.84% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.72% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129008848 |
| LOTUS | LTS0173489 |
| wikiData | Q105236951 |