Methyl 2-ethyl-6,7,10,11-tetrahydroxy-5,12-dioxotetracene-1-carboxylate
| Internal ID | bb2d0525-5a56-4e62-a27f-090e6d6d5c39 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl 2-ethyl-6,7,10,11-tetrahydroxy-5,12-dioxotetracene-1-carboxylate |
| SMILES (Canonical) | CCC1=C(C2=C(C=C1)C(=O)C3=C(C4=C(C=CC(=C4C(=C3C2=O)O)O)O)O)C(=O)OC |
| SMILES (Isomeric) | CCC1=C(C2=C(C=C1)C(=O)C3=C(C4=C(C=CC(=C4C(=C3C2=O)O)O)O)O)C(=O)OC |
| InChI | InChI=1S/C22H16O8/c1-3-8-4-5-9-13(12(8)22(29)30-2)19(26)17-16(18(9)25)20(27)14-10(23)6-7-11(24)15(14)21(17)28/h4-7,23-24,27-28H,3H2,1-2H3 |
| InChI Key | OMDREUAXDJZOKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H16O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.6237 | 62.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8060 | 80.60% |
| OATP2B1 inhibitior | - | 0.5619 | 56.19% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6928 | 69.28% |
| P-glycoprotein inhibitior | - | 0.6399 | 63.99% |
| P-glycoprotein substrate | - | 0.7122 | 71.22% |
| CYP3A4 substrate | + | 0.5240 | 52.40% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.8840 | 88.40% |
| CYP2C9 inhibition | - | 0.5339 | 53.39% |
| CYP2C19 inhibition | - | 0.7896 | 78.96% |
| CYP2D6 inhibition | - | 0.8480 | 84.80% |
| CYP1A2 inhibition | - | 0.6213 | 62.13% |
| CYP2C8 inhibition | + | 0.4521 | 45.21% |
| CYP inhibitory promiscuity | - | 0.5344 | 53.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.5858 | 58.58% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | + | 0.8046 | 80.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5319 | 53.19% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9178 | 91.78% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6958 | 69.58% |
| Acute Oral Toxicity (c) | II | 0.5850 | 58.50% |
| Estrogen receptor binding | + | 0.9205 | 92.05% |
| Androgen receptor binding | + | 0.6726 | 67.26% |
| Thyroid receptor binding | - | 0.6381 | 63.81% |
| Glucocorticoid receptor binding | + | 0.8117 | 81.17% |
| Aromatase binding | - | 0.5650 | 56.50% |
| PPAR gamma | + | 0.8109 | 81.09% |
| Honey bee toxicity | - | 0.8817 | 88.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.58% | 95.17% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.73% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.23% | 91.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.78% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.65% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.52% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.11% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.17% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 193300 |
| LOTUS | LTS0266979 |
| wikiData | Q77138993 |