methyl (1S,2R)-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
| Internal ID | e2a7b904-5fe7-4317-a970-ccc84a1fe808 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (1S,2R)-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | CCC1(CCC2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O |
| SMILES (Isomeric) | CC[C@]1(CCC2=C(C3=C(C=C2[C@@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O |
| InChI | InChI=1S/C22H20O8/c1-3-22(29)5-4-10-11(17(22)21(28)30-2)8-13-16(19(10)26)20(27)15-12(18(13)25)6-9(23)7-14(15)24/h6-8,17,23-24,26,29H,3-5H2,1-2H3/t17-,22-/m1/s1 |
| InChI Key | KXNGVDRYQBJKBG-VGOFRKELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O8 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | - | 0.6087 | 60.87% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8224 | 82.24% |
| OATP2B1 inhibitior | - | 0.7039 | 70.39% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.7171 | 71.71% |
| P-glycoprotein inhibitior | - | 0.7132 | 71.32% |
| P-glycoprotein substrate | - | 0.5515 | 55.15% |
| CYP3A4 substrate | + | 0.6604 | 66.04% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.7209 | 72.09% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.8818 | 88.18% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.7111 | 71.11% |
| CYP2C8 inhibition | + | 0.5221 | 52.21% |
| CYP inhibitory promiscuity | - | 0.8339 | 83.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8213 | 82.13% |
| Skin irritation | - | 0.7185 | 71.85% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | + | 0.6446 | 64.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.8874 | 88.74% |
| Androgen receptor binding | + | 0.6649 | 66.49% |
| Thyroid receptor binding | - | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | + | 0.8846 | 88.46% |
| Aromatase binding | + | 0.6115 | 61.15% |
| PPAR gamma | + | 0.8604 | 86.04% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 99.62% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.36% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.26% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.08% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.13% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.96% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.72% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.54% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.70% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.66% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.26% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.30% | 85.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.03% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.21% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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 | 163052732 |
| LOTUS | LTS0046261 |
| wikiData | Q105147408 |