5-chloro-omega-hydroxy-1-O-methylemodin
| Internal ID | e2763eb2-cf92-4dba-9ce9-ea257321c4a9 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-chloro-2,4-dihydroxy-7-(hydroxymethyl)-5-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(=C(C=C3O)O)Cl)CO |
| SMILES (Isomeric) | COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(=C(C=C3O)O)Cl)CO |
| InChI | InChI=1S/C16H11ClO6/c1-23-10-3-6(5-18)2-7-11(10)16(22)12-8(19)4-9(20)14(17)13(12)15(7)21/h2-4,18-20H,5H2,1H3 |
| InChI Key | GFNBQXKNWQSVTJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H11ClO6 |
| Molecular Weight | 334.71 g/mol |
| Exact Mass | 334.0244158 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 5-chloro-omega-hydroxy-1-O-methylemodin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.6411 | 64.11% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7224 | 72.24% |
| OATP2B1 inhibitior | - | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.8554 | 85.54% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7904 | 79.04% |
| P-glycoprotein inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein substrate | - | 0.8013 | 80.13% |
| CYP3A4 substrate | + | 0.5841 | 58.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8142 | 81.42% |
| CYP3A4 inhibition | - | 0.6356 | 63.56% |
| CYP2C9 inhibition | + | 0.7207 | 72.07% |
| CYP2C19 inhibition | + | 0.6096 | 60.96% |
| CYP2D6 inhibition | - | 0.7999 | 79.99% |
| CYP1A2 inhibition | + | 0.7237 | 72.37% |
| CYP2C8 inhibition | + | 0.6189 | 61.89% |
| CYP inhibitory promiscuity | + | 0.7139 | 71.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7164 | 71.64% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | + | 0.7564 | 75.64% |
| Skin irritation | - | 0.6978 | 69.78% |
| Skin corrosion | - | 0.8978 | 89.78% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6521 | 65.21% |
| Micronuclear | + | 0.6292 | 62.92% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.7975 | 79.75% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6970 | 69.70% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | + | 0.9392 | 93.92% |
| Androgen receptor binding | + | 0.6131 | 61.31% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8641 | 86.41% |
| Aromatase binding | + | 0.7744 | 77.44% |
| PPAR gamma | + | 0.8059 | 80.59% |
| Honey bee toxicity | - | 0.8891 | 88.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 97.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.52% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.01% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.86% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.60% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.47% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.70% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.68% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.34% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.62% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.59% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.56% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
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 | 53319344 |
| LOTUS | LTS0271093 |
| wikiData | Q77514037 |