5,7-dihydroxy-1-methoxycarbonyl-6-oxo-6H-anthra(1,9-bc)thiophene
| Internal ID | 62edd266-4c9b-44a5-93f2-40016a8da28b |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | methyl 6,10-dihydroxy-8-oxo-14-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-15-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H10O5S/c1-22-17(21)16-12-7-3-2-4-8(18)11(7)15(20)13-9(19)5-6-10(23-16)14(12)13/h2-6,18-19H,1H3 |
| InChI Key | RWRJJKPFUUKLHI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H10O5S |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.02489459 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 5,7-dihydroxy-1-methoxycarbonyl-6-oxo-6h-anthra(1,9-bc)thiophene |
| DMOAT cpd |
| methyl 6,10-dihydroxy-8-oxo-14-thiatetracyclo(7.6.1.02,7.013,16)hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-15-carboxylate |
| Methyl 6,10-dihydroxy-8-oxo-14-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaene-15-carboxylate |
| RefChem:101338 |
| CHEMBL484048 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.5252 | 52.52% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8156 | 81.56% |
| OATP2B1 inhibitior | - | 0.7103 | 71.03% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5853 | 58.53% |
| P-glycoprotein inhibitior | - | 0.8328 | 83.28% |
| P-glycoprotein substrate | - | 0.8680 | 86.80% |
| CYP3A4 substrate | + | 0.5512 | 55.12% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | + | 0.6334 | 63.34% |
| CYP2C19 inhibition | - | 0.6176 | 61.76% |
| CYP2D6 inhibition | - | 0.8546 | 85.46% |
| CYP1A2 inhibition | + | 0.8493 | 84.93% |
| CYP2C8 inhibition | + | 0.4587 | 45.87% |
| CYP inhibitory promiscuity | - | 0.5735 | 57.35% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.4541 | 45.41% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.7877 | 78.77% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | + | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8294 | 82.94% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.9039 | 90.39% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6836 | 68.36% |
| Acute Oral Toxicity (c) | II | 0.5111 | 51.11% |
| Estrogen receptor binding | + | 0.8600 | 86.00% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | - | 0.6356 | 63.56% |
| Glucocorticoid receptor binding | + | 0.9612 | 96.12% |
| Aromatase binding | + | 0.6089 | 60.89% |
| PPAR gamma | + | 0.5485 | 54.85% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 98.73% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.01% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.75% | 99.15% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.72% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.04% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.49% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL5932 | P53671 | LIM domain kinase 2 | 87.95% | 96.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.19% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.86% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.08% | 91.19% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.62% | 91.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.33% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.08% | 95.50% |
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 | 10245817 |
| LOTUS | LTS0147430 |
| wikiData | Q105246689 |