CID 14524973
| Internal ID | 3f5d56e3-0ad6-4aa2-b925-a0fc03f2a4ed |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl 2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,16,23,27-28,30H,3,7H2,1-2H3 |
| InChI Key | FCUPTGDGQULLKX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H18O9 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL388565 |
| SCHEMBL4384777 |
| FCUPTGDGQULLKX-UHFFFAOYSA-N |
| methyl 2-ethyl-2,5,7,12-tetrahydroxy-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6656 | 66.56% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | - | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5217 | 52.17% |
| P-glycoprotein inhibitior | - | 0.6687 | 66.87% |
| P-glycoprotein substrate | + | 0.5778 | 57.78% |
| CYP3A4 substrate | + | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.7982 | 79.82% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.8729 | 87.29% |
| CYP2D6 inhibition | - | 0.8383 | 83.83% |
| CYP1A2 inhibition | - | 0.7116 | 71.16% |
| CYP2C8 inhibition | - | 0.6889 | 68.89% |
| CYP inhibitory promiscuity | - | 0.8078 | 80.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8456 | 84.56% |
| Carcinogenicity (trinary) | Non-required | 0.6137 | 61.37% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.7686 | 76.86% |
| Skin irritation | - | 0.7364 | 73.64% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | + | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6904 | 69.04% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.9260 | 92.60% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6595 | 65.95% |
| Acute Oral Toxicity (c) | III | 0.4838 | 48.38% |
| Estrogen receptor binding | + | 0.8394 | 83.94% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | - | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.8472 | 84.72% |
| Aromatase binding | + | 0.5629 | 56.29% |
| PPAR gamma | + | 0.8523 | 85.23% |
| Honey bee toxicity | - | 0.8467 | 84.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 98.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.58% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.11% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.68% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.60% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.89% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.85% | 97.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.76% | 96.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.71% | 97.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.22% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14524973 |
| LOTUS | LTS0249504 |
| wikiData | Q77478977 |