1,5,8-Trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
| Internal ID | 193986bc-3eef-463d-92d8-6cffdd6dbb56 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | 1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H10O7/c1-5-4-6-10(14(20)9(5)16(22)23)15(21)12-8(18)3-2-7(17)11(12)13(6)19/h2-4,17-18,20H,1H3,(H,22,23) |
| InChI Key | JOTYCMRVUKRIRC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H10O7 |
| Molecular Weight | 314.25 g/mol |
| Exact Mass | 314.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.6324 | 63.24% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8112 | 81.12% |
| OATP2B1 inhibitior | - | 0.5490 | 54.90% |
| OATP1B1 inhibitior | + | 0.9558 | 95.58% |
| OATP1B3 inhibitior | + | 0.8612 | 86.12% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8305 | 83.05% |
| P-glycoprotein inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein substrate | - | 0.9535 | 95.35% |
| CYP3A4 substrate | - | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 0.6392 | 63.92% |
| CYP2D6 substrate | - | 0.8997 | 89.97% |
| CYP3A4 inhibition | - | 0.8559 | 85.59% |
| CYP2C9 inhibition | + | 0.7064 | 70.64% |
| CYP2C19 inhibition | - | 0.9270 | 92.70% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.7624 | 76.24% |
| CYP2C8 inhibition | - | 0.7251 | 72.51% |
| CYP inhibitory promiscuity | - | 0.8227 | 82.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8523 | 85.23% |
| Carcinogenicity (trinary) | Non-required | 0.6721 | 67.21% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | + | 0.7932 | 79.32% |
| Skin irritation | + | 0.6472 | 64.72% |
| Skin corrosion | - | 0.8476 | 84.76% |
| Ames mutagenesis | + | 0.6235 | 62.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7645 | 76.45% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6930 | 69.30% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | III | 0.4551 | 45.51% |
| Estrogen receptor binding | + | 0.6766 | 67.66% |
| Androgen receptor binding | - | 0.5139 | 51.39% |
| Thyroid receptor binding | - | 0.7645 | 76.45% |
| Glucocorticoid receptor binding | + | 0.6555 | 65.55% |
| Aromatase binding | - | 0.7449 | 74.49% |
| PPAR gamma | + | 0.6050 | 60.50% |
| Honey bee toxicity | - | 0.9820 | 98.20% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.77% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.06% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.66% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.07% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.70% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.34% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.60% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.24% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.79% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.40% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162872579 |
| LOTUS | LTS0243112 |
| wikiData | Q105132532 |