6-Chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
| Internal ID | f57e76ab-5f5c-48d9-b960-4982c3795809 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H7ClO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23) |
| InChI Key | JGHTWRZCNLXYPF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H7ClO7 |
| Molecular Weight | 334.66 g/mol |
| Exact Mass | 333.9880303 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 2-chloroemodic acid |
| SCHEMBL18048121 |
| BDBM50312649 |
| AKOS040736363 |
| 6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroa |
| 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid |
| 6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid |
| 6-chloro-9,10-dihydro-4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid |
| 1083192-83-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | + | 0.5384 | 53.84% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6750 | 67.50% |
| OATP2B1 inhibitior | - | 0.6807 | 68.07% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.8223 | 82.23% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7393 | 73.93% |
| P-glycoprotein inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein substrate | - | 0.9631 | 96.31% |
| CYP3A4 substrate | - | 0.5549 | 55.49% |
| CYP2C9 substrate | - | 0.8313 | 83.13% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.8052 | 80.52% |
| CYP2C9 inhibition | + | 0.5178 | 51.78% |
| CYP2C19 inhibition | - | 0.9167 | 91.67% |
| CYP2D6 inhibition | - | 0.8277 | 82.77% |
| CYP1A2 inhibition | - | 0.6213 | 62.13% |
| CYP2C8 inhibition | - | 0.7261 | 72.61% |
| CYP inhibitory promiscuity | - | 0.7947 | 79.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7392 | 73.92% |
| Carcinogenicity (trinary) | Non-required | 0.5219 | 52.19% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.8772 | 87.72% |
| Skin irritation | + | 0.7015 | 70.15% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7998 | 79.98% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.5591 | 55.91% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6105 | 61.05% |
| Acute Oral Toxicity (c) | III | 0.5033 | 50.33% |
| Estrogen receptor binding | + | 0.7747 | 77.47% |
| Androgen receptor binding | + | 0.7334 | 73.34% |
| Thyroid receptor binding | - | 0.6661 | 66.61% |
| Glucocorticoid receptor binding | + | 0.7788 | 77.88% |
| Aromatase binding | - | 0.6059 | 60.59% |
| PPAR gamma | + | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 96.60% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.88% | 89.34% |
| CHEMBL3194 | P02766 | Transthyretin | 92.80% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.82% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.06% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.74% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.95% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.85% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.49% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.08% | 91.19% |
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 | 38350655 |
| LOTUS | LTS0133089 |
| wikiData | Q104169496 |