1,11-Dihydroxy-8-methyl-5a,11a-dihydrotetracene-5,12-dione
| Internal ID | 865f1088-5617-4234-930d-cdcdbe5a2b80 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,11-dihydroxy-8-methyl-5a,11a-dihydrotetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O4/c1-9-5-6-11-10(7-9)8-13-16(18(11)22)19(23)15-12(17(13)21)3-2-4-14(15)20/h2-8,13,16,20,22H,1H3 |
| InChI Key | SZJPBDSOWPNQMW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H14O4 |
| Molecular Weight | 306.30 g/mol |
| Exact Mass | 306.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6391 | 63.91% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8693 | 86.93% |
| OATP2B1 inhibitior | - | 0.5802 | 58.02% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7595 | 75.95% |
| P-glycoprotein inhibitior | - | 0.8696 | 86.96% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.5611 | 56.11% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.6305 | 63.05% |
| CYP2C9 inhibition | + | 0.9349 | 93.49% |
| CYP2C19 inhibition | + | 0.6287 | 62.87% |
| CYP2D6 inhibition | - | 0.5878 | 58.78% |
| CYP1A2 inhibition | + | 0.9171 | 91.71% |
| CYP2C8 inhibition | - | 0.6245 | 62.45% |
| CYP inhibitory promiscuity | + | 0.7491 | 74.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7888 | 78.88% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.6416 | 64.16% |
| Skin irritation | + | 0.4916 | 49.16% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8772 | 87.72% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6166 | 61.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7395 | 73.95% |
| Acute Oral Toxicity (c) | II | 0.5511 | 55.11% |
| Estrogen receptor binding | + | 0.6283 | 62.83% |
| Androgen receptor binding | + | 0.7989 | 79.89% |
| Thyroid receptor binding | - | 0.6208 | 62.08% |
| Glucocorticoid receptor binding | + | 0.7917 | 79.17% |
| Aromatase binding | + | 0.5250 | 52.50% |
| PPAR gamma | + | 0.6713 | 67.13% |
| Honey bee toxicity | - | 0.9461 | 94.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 97.56% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.36% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.45% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.98% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.91% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.36% | 93.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.69% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.74% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.82% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.23% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.69% | 96.12% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.34% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163113736 |
| LOTUS | LTS0184143 |
| wikiData | Q105264170 |