methyl 5,6a,7,10a,12-pentahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
| Internal ID | 0b147d34-caec-4df0-afdf-8a9cf79b72e8 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl 5,6a,7,10a,12-pentahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate |
| SMILES (Canonical) | CC1=C2C(=CC(=C1C(=O)OC)OC)C(=C3C(=C2O)C(=O)C4(C(=O)C=C(C(C4(C3=O)O)O)OC)O)O |
| SMILES (Isomeric) | CC1=C2C(=CC(=C1C(=O)OC)OC)C(=C3C(=C2O)C(=O)C4(C(=O)C=C(C(C4(C3=O)O)O)OC)O)O |
| InChI | InChI=1S/C23H20O12/c1-7-12-8(5-9(33-2)13(7)21(30)35-4)16(25)14-15(17(12)26)19(28)22(31)11(24)6-10(34-3)18(27)23(22,32)20(14)29/h5-6,18,25-27,31-32H,1-4H3 |
| InChI Key | XRCBZIHSIGHQGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O12 |
| Molecular Weight | 488.40 g/mol |
| Exact Mass | 488.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | - | 0.7109 | 71.09% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6585 | 65.85% |
| OATP2B1 inhibitior | - | 0.7059 | 70.59% |
| OATP1B1 inhibitior | + | 0.8027 | 80.27% |
| OATP1B3 inhibitior | + | 0.8845 | 88.45% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5684 | 56.84% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5883 | 58.83% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.7927 | 79.27% |
| CYP2C9 inhibition | - | 0.8873 | 88.73% |
| CYP2C19 inhibition | - | 0.9136 | 91.36% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.6628 | 66.28% |
| CYP2C8 inhibition | + | 0.7338 | 73.38% |
| CYP inhibitory promiscuity | - | 0.7671 | 76.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9118 | 91.18% |
| Carcinogenicity (trinary) | Non-required | 0.4934 | 49.34% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.7920 | 79.20% |
| Skin irritation | - | 0.7082 | 70.82% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.5164 | 51.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6351 | 63.51% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7876 | 78.76% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.4519 | 45.19% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | + | 0.7279 | 72.79% |
| Thyroid receptor binding | + | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.6311 | 63.11% |
| Aromatase binding | + | 0.5439 | 54.39% |
| PPAR gamma | + | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.8141 | 81.41% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.29% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.98% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.48% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.56% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.61% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.81% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.69% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.24% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.38% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.36% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.35% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.01% | 92.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.42% | 94.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.34% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.94% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162939431 |
| LOTUS | LTS0108228 |
| wikiData | Q105340352 |