8,10,12-Trihydroxy-3-methoxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid
| Internal ID | 39fcc44f-7e2e-45c4-a0bb-51a2cf1229db |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 8,10,12-trihydroxy-3-methoxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H14O8/c1-7-14-8(4-13(29-2)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(22)6-12(16)23/h3-6,22-23,25H,1-2H3,(H,27,28) |
| InChI Key | DDDYQSFRRIYBIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H14O8 |
| Molecular Weight | 394.30 g/mol |
| Exact Mass | 394.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.6595 | 65.95% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7992 | 79.92% |
| OATP2B1 inhibitior | - | 0.5626 | 56.26% |
| OATP1B1 inhibitior | + | 0.8900 | 89.00% |
| OATP1B3 inhibitior | + | 0.8554 | 85.54% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein inhibitior | - | 0.8093 | 80.93% |
| P-glycoprotein substrate | - | 0.8150 | 81.50% |
| CYP3A4 substrate | + | 0.5430 | 54.30% |
| CYP2C9 substrate | - | 0.6314 | 63.14% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | - | 0.5438 | 54.38% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.8540 | 85.40% |
| CYP1A2 inhibition | + | 0.5201 | 52.01% |
| CYP2C8 inhibition | + | 0.7119 | 71.19% |
| CYP inhibitory promiscuity | - | 0.7010 | 70.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | + | 0.5960 | 59.60% |
| Skin irritation | - | 0.6608 | 66.08% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | + | 0.5635 | 56.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3944 | 39.44% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9395 | 93.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | II | 0.7082 | 70.82% |
| Estrogen receptor binding | + | 0.8255 | 82.55% |
| Androgen receptor binding | - | 0.4917 | 49.17% |
| Thyroid receptor binding | - | 0.6363 | 63.63% |
| Glucocorticoid receptor binding | + | 0.6103 | 61.03% |
| Aromatase binding | - | 0.6965 | 69.65% |
| PPAR gamma | + | 0.6304 | 63.04% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.27% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.61% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.60% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.61% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.53% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.21% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.99% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.84% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.87% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 86.14% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.08% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.88% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.35% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.21% | 96.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.50% | 96.21% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.49% | 91.00% |
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