Tetracenomycin D3 methylester
| Internal ID | 69a55692-5a04-4990-b75c-78f604ae1b7e |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3 |
| InChI Key | RQYUIUSZANHVJK-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 | 4.00 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| tetracenomycin D3 methyl ester |
| 104513-07-7 |
| CHEBI:32203 |
| DTXSID40332130 |
| methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate |
| RefChem:188429 |
| DTXCID90283224 |
| methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylate |
| 6,11-Dihydro-3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-2-naphthacenecarboxylic acid methyl ester |
| Q27114820 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.6471 | 64.71% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7992 | 79.92% |
| OATP2B1 inhibitior | + | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.8124 | 81.24% |
| OATP1B3 inhibitior | + | 0.8554 | 85.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8242 | 82.42% |
| P-glycoprotein inhibitior | - | 0.8053 | 80.53% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | + | 0.5797 | 57.97% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| 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 | + | 0.6678 | 66.78% |
| 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 | + | 0.5527 | 55.27% |
| Skin irritation | - | 0.6608 | 66.08% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | + | 0.6377 | 63.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4571 | 45.71% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9395 | 93.95% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | II | 0.7082 | 70.82% |
| Estrogen receptor binding | + | 0.8331 | 83.31% |
| Androgen receptor binding | + | 0.5499 | 54.99% |
| Thyroid receptor binding | - | 0.6158 | 61.58% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | - | 0.6434 | 64.34% |
| PPAR gamma | + | 0.6074 | 60.74% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.23% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.29% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.24% | 95.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.48% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.06% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.72% | 99.15% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.53% | 91.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.58% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.54% | 96.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.51% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.40% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.32% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.86% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.53% | 93.03% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.49% | 83.14% |
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