methyl (1S,2R,4R)-2-ethyl-2,4,5,7,9-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
| Internal ID | 1c8f97ce-69ce-4dbf-8606-d56d0f79aea2 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (1S,2R,4R)-2-ethyl-2,4,5,7,9-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O)O |
| SMILES (Isomeric) | CC[C@]1(C[C@H](C2=C(C3=C(C=C2[C@@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O)O |
| InChI | InChI=1S/C22H20O9/c1-3-22(30)7-13(25)14-9(17(22)21(29)31-2)6-11-16(19(14)27)20(28)15-10(18(11)26)4-8(23)5-12(15)24/h4-6,13,17,23-25,27,30H,3,7H2,1-2H3/t13-,17-,22-/m1/s1 |
| InChI Key | MGVHSHMUGGHITN-NYFKNOIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O9 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6722 | 67.22% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6924 | 69.24% |
| OATP2B1 inhibitior | + | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7483 | 74.83% |
| P-glycoprotein inhibitior | - | 0.6404 | 64.04% |
| P-glycoprotein substrate | + | 0.5351 | 53.51% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.6517 | 65.17% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.8722 | 87.22% |
| CYP2D6 inhibition | - | 0.8188 | 81.88% |
| CYP1A2 inhibition | - | 0.7484 | 74.84% |
| CYP2C8 inhibition | + | 0.5070 | 50.70% |
| CYP inhibitory promiscuity | - | 0.7475 | 74.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8431 | 84.31% |
| Skin irritation | - | 0.7315 | 73.15% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | + | 0.8318 | 83.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6174 | 61.74% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.5030 | 50.30% |
| skin sensitisation | - | 0.9099 | 90.99% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5815 | 58.15% |
| Acute Oral Toxicity (c) | III | 0.5643 | 56.43% |
| Estrogen receptor binding | + | 0.8607 | 86.07% |
| Androgen receptor binding | + | 0.7208 | 72.08% |
| Thyroid receptor binding | - | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.8586 | 85.86% |
| Aromatase binding | + | 0.5929 | 59.29% |
| PPAR gamma | + | 0.8176 | 81.76% |
| Honey bee toxicity | - | 0.8251 | 82.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.31% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.82% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.11% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.06% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.50% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.11% | 92.68% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.05% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.09% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.88% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.20% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.85% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.70% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.53% | 96.21% |
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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| There are no matching plants. |
| PubChem | 162950542 |
| LOTUS | LTS0086748 |
| wikiData | Q105163591 |