CID 10338073
| Internal ID | db402d64-9581-4452-9485-10228b5df94c |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 3,11-dihydroxy-10-methoxy-3,9-dimethyl-2,4-dihydro-1H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O5/c1-10-4-5-11-8-13-16(19(24)15(11)20(10)26-3)18(23)12-6-7-21(2,25)9-14(12)17(13)22/h4-5,8,24-25H,6-7,9H2,1-3H3 |
| InChI Key | SFUVDNXWSROALM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O5 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7135 | 71.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8606 | 86.06% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5981 | 59.81% |
| P-glycoprotein inhibitior | - | 0.7430 | 74.30% |
| P-glycoprotein substrate | - | 0.8367 | 83.67% |
| CYP3A4 substrate | + | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.7215 | 72.15% |
| CYP2C9 inhibition | - | 0.7415 | 74.15% |
| CYP2C19 inhibition | - | 0.7090 | 70.90% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | + | 0.6783 | 67.83% |
| CYP2C8 inhibition | + | 0.4746 | 47.46% |
| CYP inhibitory promiscuity | - | 0.8878 | 88.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8655 | 86.55% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.6292 | 62.92% |
| Skin irritation | - | 0.7041 | 70.41% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6410 | 64.10% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6884 | 68.84% |
| Acute Oral Toxicity (c) | IV | 0.3134 | 31.34% |
| Estrogen receptor binding | + | 0.8976 | 89.76% |
| Androgen receptor binding | + | 0.6896 | 68.96% |
| Thyroid receptor binding | - | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | + | 0.8253 | 82.53% |
| Aromatase binding | + | 0.8265 | 82.65% |
| PPAR gamma | + | 0.8988 | 89.88% |
| Honey bee toxicity | - | 0.9279 | 92.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.51% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.09% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.08% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.89% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.83% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.59% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.47% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.90% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.48% | 91.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.75% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.70% | 92.68% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.58% | 91.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.51% | 93.18% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.81% | 96.38% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.21% | 85.49% |
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 | 10338073 |
| LOTUS | LTS0215286 |
| wikiData | Q104197256 |