3,6,7,8-Tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
| Internal ID | 4835bf6e-1dfe-4d5d-a6d6-ceaa9a3b4d61 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | 3,6,7,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H10O8/c1-4-9-5(2-7(17)10(4)16(23)24)12(19)6-3-8(18)13(20)15(22)11(6)14(9)21/h2-3,17-18,20,22H,1H3,(H,23,24) |
| InChI Key | CVEVVUDMNOQKMX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H10O8 |
| Molecular Weight | 330.24 g/mol |
| Exact Mass | 330.03756727 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| 3,6,7,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| 9,10-Dihydro-3,6,7,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid |
| DTXSID20486640 |
| 3,6,7,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLIC ACID |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9311 | 93.11% |
| Caco-2 | - | 0.5334 | 53.34% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7135 | 71.35% |
| OATP2B1 inhibitior | - | 0.6830 | 68.30% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9039 | 90.39% |
| P-glycoprotein inhibitior | - | 0.9577 | 95.77% |
| P-glycoprotein substrate | - | 0.9507 | 95.07% |
| CYP3A4 substrate | - | 0.5972 | 59.72% |
| CYP2C9 substrate | - | 0.6314 | 63.14% |
| CYP2D6 substrate | - | 0.8969 | 89.69% |
| CYP3A4 inhibition | - | 0.9091 | 90.91% |
| CYP2C9 inhibition | - | 0.7054 | 70.54% |
| CYP2C19 inhibition | - | 0.9783 | 97.83% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.6918 | 69.18% |
| CYP2C8 inhibition | - | 0.7924 | 79.24% |
| CYP inhibitory promiscuity | - | 0.9163 | 91.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8875 | 88.75% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | + | 0.5517 | 55.17% |
| Skin irritation | + | 0.6333 | 63.33% |
| Skin corrosion | - | 0.7646 | 76.46% |
| Ames mutagenesis | + | 0.5296 | 52.96% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7389 | 73.89% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6430 | 64.30% |
| skin sensitisation | - | 0.6685 | 66.85% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5393 | 53.93% |
| Acute Oral Toxicity (c) | III | 0.4922 | 49.22% |
| Estrogen receptor binding | + | 0.6686 | 66.86% |
| Androgen receptor binding | + | 0.5556 | 55.56% |
| Thyroid receptor binding | - | 0.8191 | 81.91% |
| Glucocorticoid receptor binding | + | 0.6529 | 65.29% |
| Aromatase binding | - | 0.7086 | 70.86% |
| PPAR gamma | - | 0.5886 | 58.86% |
| Honey bee toxicity | - | 0.9793 | 97.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 95.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.17% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.12% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.80% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.71% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.54% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.27% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.90% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.07% | 96.38% |
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 | 12302772 |
| LOTUS | LTS0115094 |
| wikiData | Q82327918 |