Agn-PC-0ndb6X
| Internal ID | c6a582c5-942a-498a-a4db-98982c64360c |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | 1,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12O7/c1-6-3-8-13(15(20)11(6)17(22)23)16(21)12-9(14(8)19)4-7(24-2)5-10(12)18/h3-5,18,20H,1-2H3,(H,22,23) |
| InChI Key | GPIZQVQFTRFORW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H12O7 |
| Molecular Weight | 328.27 g/mol |
| Exact Mass | 328.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| AGN-PC-0NDB6X |
| SCHEMBL16226557 |
| DTXSID10449401 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.6781 | 67.81% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7992 | 79.92% |
| OATP2B1 inhibitior | - | 0.7013 | 70.13% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.8554 | 85.54% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein inhibitior | - | 0.8627 | 86.27% |
| P-glycoprotein substrate | - | 0.9466 | 94.66% |
| CYP3A4 substrate | - | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 0.6314 | 63.14% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | - | 0.5438 | 54.38% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.8540 | 85.40% |
| CYP1A2 inhibition | + | 0.5201 | 52.01% |
| CYP2C8 inhibition | + | 0.4940 | 49.40% |
| CYP inhibitory promiscuity | - | 0.7010 | 70.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | + | 0.6974 | 69.74% |
| Skin irritation | - | 0.6608 | 66.08% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | + | 0.6235 | 62.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7588 | 75.88% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5874 | 58.74% |
| skin sensitisation | - | 0.9395 | 93.95% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6261 | 62.61% |
| Acute Oral Toxicity (c) | II | 0.7082 | 70.82% |
| Estrogen receptor binding | + | 0.8789 | 87.89% |
| Androgen receptor binding | - | 0.5691 | 56.91% |
| Thyroid receptor binding | - | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.7548 | 75.48% |
| Aromatase binding | + | 0.5250 | 52.50% |
| PPAR gamma | + | 0.6018 | 60.18% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.78% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.17% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.31% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.21% | 92.68% |
| CHEMBL3194 | P02766 | Transthyretin | 88.80% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.54% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.57% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.44% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.76% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.54% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.43% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.30% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.88% | 96.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.72% | 95.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.17% | 97.21% |
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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| PubChem | 10947420 |
| LOTUS | LTS0003688 |
| wikiData | Q82268850 |