1,6,7-Trihydroxy-9-methyltetracene-5,12-dione
| Internal ID | be45fd70-7c21-4d60-83fb-cdec4cbb33e9 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,6,7-trihydroxy-9-methyltetracene-5,12-dione |
| SMILES (Canonical) | CC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)C4=C(C3=O)C(=CC=C4)O |
| SMILES (Isomeric) | CC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)C4=C(C3=O)C(=CC=C4)O |
| InChI | InChI=1S/C19H12O5/c1-8-5-9-7-11-16(19(24)14(9)13(21)6-8)17(22)10-3-2-4-12(20)15(10)18(11)23/h2-7,20-21,24H,1H3 |
| InChI Key | WOUNSTCQCVYPDP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H12O5 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.7392 | 73.92% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8053 | 80.53% |
| OATP2B1 inhibitior | - | 0.5459 | 54.59% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6024 | 60.24% |
| P-glycoprotein inhibitior | - | 0.8683 | 86.83% |
| P-glycoprotein substrate | - | 0.9013 | 90.13% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.5424 | 54.24% |
| CYP2C9 inhibition | + | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.5367 | 53.67% |
| CYP2D6 inhibition | - | 0.6118 | 61.18% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.7239 | 72.39% |
| CYP inhibitory promiscuity | - | 0.6156 | 61.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8096 | 80.96% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | + | 0.8909 | 89.09% |
| Skin irritation | + | 0.6361 | 63.61% |
| Skin corrosion | - | 0.8499 | 84.99% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7737 | 77.37% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5842 | 58.42% |
| Acute Oral Toxicity (c) | III | 0.6654 | 66.54% |
| Estrogen receptor binding | + | 0.8284 | 82.84% |
| Androgen receptor binding | + | 0.6160 | 61.60% |
| Thyroid receptor binding | - | 0.6010 | 60.10% |
| Glucocorticoid receptor binding | + | 0.8271 | 82.71% |
| Aromatase binding | - | 0.5880 | 58.80% |
| PPAR gamma | + | 0.8340 | 83.40% |
| Honey bee toxicity | - | 0.9530 | 95.30% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.55% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.12% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.79% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.74% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.68% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.40% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.52% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.32% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.92% | 94.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.69% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.22% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.97% | 91.00% |
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 | 10358626 |
| LOTUS | LTS0192339 |
| wikiData | Q105309685 |