3,8-didemethyltetracenomycinC
| Internal ID | 834bd938-db58-4330-b132-546a935d50a4 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (6aR,7S,10aS)-3,6a,7,10,10a,12-hexahydroxy-1-methyl-6,8,11-trioxo-7H-tetracene-2-carboxylate |
| SMILES (Canonical) | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4(C(=CC(=O)C(C4(C3=O)O)O)O)O)O)C(=O)OC |
| SMILES (Isomeric) | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@@]4(C(=CC(=O)[C@H]([C@@]4(C3=O)O)O)O)O)O)C(=O)OC |
| InChI | InChI=1S/C21H16O11/c1-6-12-7(4-9(22)13(6)19(29)32-2)3-8-14(15(12)25)18(28)20(30)11(24)5-10(23)17(27)21(20,31)16(8)26/h3-5,17,22,24-25,27,30-31H,1-2H3/t17-,20-,21-/m1/s1 |
| InChI Key | RRSIJNHHCFDBAO-DUXKGJEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O11 |
| Molecular Weight | 444.30 g/mol |
| Exact Mass | 444.06926132 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | - | 0.7508 | 75.08% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6929 | 69.29% |
| OATP2B1 inhibitior | - | 0.5563 | 55.63% |
| OATP1B1 inhibitior | + | 0.7475 | 74.75% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.7105 | 71.05% |
| P-glycoprotein inhibitior | - | 0.7853 | 78.53% |
| P-glycoprotein substrate | - | 0.5628 | 56.28% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 0.8194 | 81.94% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.7870 | 78.70% |
| CYP2C9 inhibition | - | 0.7564 | 75.64% |
| CYP2C19 inhibition | - | 0.8629 | 86.29% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.6549 | 65.49% |
| CYP2C8 inhibition | + | 0.6481 | 64.81% |
| CYP inhibitory promiscuity | - | 0.7345 | 73.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9018 | 90.18% |
| Carcinogenicity (trinary) | Non-required | 0.5169 | 51.69% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8387 | 83.87% |
| Skin irritation | - | 0.6628 | 66.28% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.5177 | 51.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6444 | 64.44% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.7458 | 74.58% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4726 | 47.26% |
| Acute Oral Toxicity (c) | III | 0.4729 | 47.29% |
| Estrogen receptor binding | + | 0.7168 | 71.68% |
| Androgen receptor binding | + | 0.7265 | 72.65% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5996 | 59.96% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5876 | 58.76% |
| Honey bee toxicity | - | 0.8803 | 88.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.18% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.57% | 94.42% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.07% | 91.79% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.15% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.70% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.60% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.29% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.80% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.63% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.35% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.37% | 96.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.90% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.86% | 97.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.61% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.95% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.22% | 91.49% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.86% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.36% | 98.75% |
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 | 139586640 |
| LOTUS | LTS0224297 |
| wikiData | Q77510990 |